cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665640
title: Materials Data on Li4Ni3Sn(PO4)4 by Materials Project

description: 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
DOI: 10.17188/1665641
title: Materials Data on Ni4IrN4 by Materials Project

description: 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
DOI: 10.17188/1665643
title: Materials Data on Cs9Fe2Se7 by Materials Project

description: Cs9Fe2Se7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to five Se2- atoms to form distorted CsSe5 square pyramids that share a cornercorner with one CsSe6 octahedra, corners with six equivalent CsSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, an edgeedge with one FeSe4 tetrahedra, and a faceface with one CsSe6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cs–Se bond distances ranging from 3.42–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.73 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–3.92 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All Cs–Se bond lengths are 3.67 Å. In the fifth Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three equivalent CsSe5 square pyramids, corners with three equivalent FeSe4 tetrahedra, and faces with three equivalent CsSe5 square pyramids. There are three shorter (3.72 Å) and three longer (3.98 Å) Cs–Se bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Fe–Se bond lengths are 2.38 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three equivalent CsSe6 octahedra, corners with three equivalent CsSe5 square pyramids, and edges with three equivalent CsSe5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.46 Å) and one longer (2.51 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.
DOI: 10.17188/1665645
title: Materials Data on Na2ZrSi3O10 by Materials Project

description: Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Na atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom.
DOI: 10.17188/1665646
title: Materials Data on Ba2CrO4 by Materials Project

description: 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
DOI: 10.17188/1665647
title: Materials Data on Mn3(OF3)2 by Materials Project

description: 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
DOI: 10.17188/1665649
title: Materials Data on K4Ba2SnBi4 by Materials Project

description: K4Ba2SnBi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.73–3.98 Å. In the second K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.53–3.76 Å. In the third K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.61–3.78 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.51–3.77 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.60–3.80 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The Ba–Sn bond length is 3.91 Å. There are a spread of Ba–Bi bond distances ranging from 3.63–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.86 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–4.20 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.83 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–4.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent K, one Ba, and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.94–3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Ba and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.93–2.99 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three K, three Ba, and one Sn atom. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five K, four Ba, and one Sn atom. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom.
DOI: 10.17188/1665650
title: Materials Data on TmH2ClO2 by Materials Project

description: TmH2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TmH2O2Cl sheets oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.39 Å. Both Tm–Cl bond lengths are 2.82 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Tm3+ atoms.
DOI: 10.17188/1665651
title: Materials Data on Tl2SiHgSe4 by Materials Project

description: Tl2HgSiSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.75 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Se2- atoms. Both Tl–Tl bond lengths are 3.43 Å. There are four shorter (3.38 Å) and four longer (3.69 Å) Tl–Se bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Si–Se bond lengths are 2.32 Å. Se2- is bonded in a 2-coordinate geometry to one Hg2+, four equivalent Tl1+, and one Si4+ atom.
DOI: 10.17188/1665652
title: Materials Data on Dy2Nb3Ge4 by Materials Project

description: Dy2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.86–3.10 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.87 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Dy, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1665654
title: Materials Data on Sr3(CoO3)2 by Materials Project

description: 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
DOI: 10.17188/1665655
title: Materials Data on Mg3H2(SO5)2 by Materials Project

description: Mg3H2(SO5)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.
DOI: 10.17188/1665657
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Sb atoms. There are one shorter (3.04 Å) and two longer (3.15 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Sb atoms. There are two shorter (3.06 Å) and two longer (3.17 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Sb atoms. There are a spread of Mg–Sb bond distances ranging from 3.05–3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Sb atoms. There are two shorter (3.04 Å) and two longer (3.05 Å) Mg–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to seven Mg atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1665658
title: Materials Data on ZrNbCo4 by Materials Project

description: ZrNbCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Co atoms. All Zr–Nb bond lengths are 2.95 Å. All Zr–Co bond lengths are 2.83 Å. Nb is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Co atoms. All Nb–Co bond lengths are 2.83 Å. Co is bonded to three equivalent Zr, three equivalent Nb, and six equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoZr3Nb3Co6 cuboctahedra. There are three shorter (2.40 Å) and three longer (2.42 Å) Co–Co bond lengths.
DOI: 10.17188/1665660
title: Materials Data on Ca2YbRuO6 by Materials Project

description: Ca2YbRuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.93 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Yb–O bond distances ranging from 2.25–2.30 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ru–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Yb3+, and one Ru5+ atom to form distorted corner-sharing OCa2YbRu tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Yb3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Yb3+, and one Ru5+ atom.
DOI: 10.17188/1665661
title: Materials Data on LiCrN by Materials Project

description: 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
DOI: 10.17188/1665662
title: Materials Data on Ca3La2Sb3O14 by Materials Project

description: Ca3La2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca site, Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.31 Å) and four longer (2.33 Å) Ca–O bond lengths. La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Sb atoms. In the second O site, O is bonded to two Ca, one La, and one Sb atom to form a mixture of distorted corner and edge-sharing OCa2LaSb tetrahedra. In the third O site, O is bonded to two Ca and two equivalent La atoms to form OCa2La2 tetrahedra that share corners with ten OCa2LaSb tetrahedra and edges with three OCaLa2Sb tetrahedra. In the fourth O site, O is bonded to one Ca, two equivalent La, and one Sb atom to form distorted OCaLa2Sb tetrahedra that share corners with ten OCaLa2Sb tetrahedra and edges with three OCa2LaSb tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Sb atoms.
DOI: 10.17188/1665663
title: Materials Data on Ta2VRe by Materials Project

description: Ta2VRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VRe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Re atom. The Ta–V bond length is 2.35 Å. The Ta–Re bond length is 2.28 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Re is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1665664
title: Materials Data on EuMgZn2 by Materials Project

description: MgEuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 3.05 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.05 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Eu atoms.
DOI: 10.17188/1665665
title: Materials Data on SmVO3 by Materials Project

description: 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
DOI: 10.17188/1665666
title: Materials Data on Fe3Si4Ir by Materials Project

description: Fe3IrSi4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Fe is bonded in a 9-coordinate geometry to two equivalent Ir and seven Si atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Ir bond lengths. There are a spread of Fe–Si bond distances ranging from 2.29–2.60 Å. Ir is bonded in a 4-coordinate geometry to six equivalent Fe and seven Si atoms. There are four shorter (2.40 Å) and three longer (2.59 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six equivalent Fe and one Ir atom. In the second Si site, Si is bonded in a 7-coordinate geometry to five equivalent Fe and two equivalent Ir atoms.
DOI: 10.17188/1665667
title: Materials Data on Li4Mn3Cr3(CuO8)2 by Materials Project

description: 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
DOI: 10.17188/1665668
title: Materials Data on LaU3 by Materials Project

description: U3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to eight equivalent U and four equivalent La atoms to form ULa4U8 cuboctahedra that share corners with twelve equivalent ULa4U8 cuboctahedra, edges with eight equivalent LaU12 cuboctahedra, edges with sixteen equivalent ULa4U8 cuboctahedra, faces with four equivalent LaU12 cuboctahedra, and faces with fourteen equivalent ULa4U8 cuboctahedra. All U–U bond lengths are 3.21 Å. All U–La bond lengths are 3.21 Å. La is bonded to twelve equivalent U atoms to form LaU12 cuboctahedra that share corners with twelve equivalent LaU12 cuboctahedra, edges with twenty-four equivalent ULa4U8 cuboctahedra, faces with six equivalent LaU12 cuboctahedra, and faces with twelve equivalent ULa4U8 cuboctahedra.
DOI: 10.17188/1665669
title: Materials Data on LiVCrP2(O4F)2 by Materials Project

description: 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