cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652369
title: Materials Data on Ba2(CaAl3)3 by Materials Project

description: Ba2(CaAl3)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to three equivalent Ca and nine Al atoms. All Ba–Ca bond lengths are 3.83 Å. There are a spread of Ba–Al bond distances ranging from 3.70–3.96 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to one Ca and ten Al atoms. The Ba–Ca bond length is 3.60 Å. There are a spread of Ba–Al bond distances ranging from 3.36–3.49 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.46 Å) and three longer (3.55 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.26–3.40 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to one Ba, three equivalent Ca, and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.41 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to three equivalent Ba, one Ca, and ten Al atoms. There are a spread of Ca–Al bond distances ranging from 3.37–3.53 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Ba, one Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Ba, three equivalent Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. In the third Al site, Al is bonded to one Ba, five Ca, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing AlBaCa5Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–3.00 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Ba, three Ca, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.99 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with six equivalent AlBaCa5Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nine equivalent AlBaCa5Al6 cuboctahedra.
DOI: 10.17188/1652371
title: Materials Data on La3Nd(CuO4)2 by Materials Project

description: NdLa3(CuO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, three La3+, and two Cu2+ atoms to form distorted face-sharing OLa3NdCu2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, three La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, two La3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom.
DOI: 10.17188/1652372
title: Materials Data on Eu7Au3 by Materials Project

description: Eu7Au3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 3-coordinate geometry to three equivalent Au atoms. All Eu–Au bond lengths are 3.13 Å. In the second Eu site, Eu is bonded in a distorted water-like geometry to two equivalent Au atoms. Both Eu–Au bond lengths are 3.13 Å. In the third Eu site, Eu is bonded in a distorted T-shaped geometry to three equivalent Au atoms. There are two shorter (3.15 Å) and one longer (3.22 Å) Eu–Au bond lengths. Au is bonded in a 6-coordinate geometry to six Eu atoms.
DOI: 10.17188/1652373
title: Materials Data on KFePO4 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: 10.17188/1652374
title: Materials Data on CoNi5N4 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: 10.17188/1652375
title: Materials Data on Te by Materials Project

description: Te is beta Polonium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Te is bonded to six equivalent Te atoms to form a mixture of corner and edge-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.20 Å.
DOI: 10.17188/1652376
title: Materials Data on Na2CoNiF7 by Materials Project

description: Na2CoNiF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Na–F bond distances ranging from 2.23–2.87 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.42 Å) and four longer (2.76 Å) Na–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Co–F bond distances ranging from 1.90–1.96 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent CoF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ni–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ni2+ atom to form a mixture of corner and edge-sharing FNa3Ni tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Co3+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing FNa3Ni tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Co3+ atoms.
DOI: 10.17188/1652377
title: Materials Data on CuGe2P3 by Materials Project

description: CuGe2P3 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one CuGe2P3 sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded in a bent 150 degrees geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.13 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four P3- atoms to form corner-sharing GeP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Ge–P bond lengths. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form corner-sharing GeP4 tetrahedra. All Ge–P bond lengths are 2.40 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ge4+ atoms to form corner-sharing PGe4 tetrahedra. In the second P3- site, P3- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third P3- site, P3- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form distorted corner-sharing PCu2Ge2 tetrahedra.
DOI: 10.17188/1652378
title: Materials Data on C6BrF4 by Materials Project

description: CBrC(CF)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight bromomethane molecules, thirty-two fluoromethane molecules, and eight methane molecules.
DOI: 10.17188/1652379
title: Materials Data on ScSiIr by Materials Project

description: ScIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Sc–Ir bond distances ranging from 2.90–3.07 Å. There are a spread of Sc–Si bond distances ranging from 2.80–2.88 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Si atoms. There are three shorter (2.46 Å) and one longer (2.49 Å) Ir–Si bond lengths. Si is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Ir atoms.
DOI: 10.17188/1652380
title: Materials Data on Mn(CoN)3 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: 10.17188/1652381
title: Materials Data on Mn2TeO6 by Materials Project

description: Mn2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is four shorter (1.94 Å) and two longer (2.03 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Te6+ atom.
DOI: 10.17188/1652382
title: Materials Data on TlGa(SO4)2 by Materials Project

description: TlGa(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent GaO6 pentagonal pyramids. There are six shorter (3.02 Å) and six longer (3.42 Å) Tl–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form distorted GaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Ga–O bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 pentagonal pyramids and edges with three equivalent TlO12 cuboctahedra. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl1+, one Ga3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom.
DOI: 10.17188/1652383
title: Materials Data on Li3AsF6 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: 10.17188/1652384
title: Materials Data on MgFe6Sb10(IO3)6 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: 10.17188/1652385
title: Materials Data on KTeO5 by Materials Project

description: KTeO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four O atoms. All K–O bond lengths are 2.74 Å. Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Te–O bond distances ranging from 1.84–2.22 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Te atoms.
DOI: 10.17188/1652386
title: Materials Data on RbTa2O6 by Materials Project

description: RbTa2O6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (3.02 Å) and one longer (3.06 Å) Rb–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Ta atoms.
DOI: 10.17188/1652387
title: Materials Data on Li(CoO2)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: 10.17188/1652388
title: Materials Data on FeOF 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: 10.17188/1652389
title: Materials Data on TmZn12 by Materials Project

description: TmZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.08–3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Tm and ten Zn atoms to form a mixture of corner, edge, and face-sharing ZnTm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tm and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.95 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Tm and nine Zn atoms. The Zn–Zn bond length is 2.58 Å.
DOI: 10.17188/1652390
title: Materials Data on H5CN6Cl by Materials Project

description: CN6H5Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight CN6H5Cl clusters. C4+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to one N+1.33- and two H1+ atoms. The N–N bond length is 1.38 Å. Both N–H bond lengths are 1.03 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted trigonal planar geometry to one C4+ and two N+1.33- atoms. The N–N bond length is 1.38 Å. In the fourth N+1.33- site, N+1.33- is bonded in a 2-coordinate geometry to one C4+, one N+1.33-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.05 Å. In the fifth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. The N–N bond length is 1.28 Å. In the sixth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.
DOI: 10.17188/1652391
title: Materials Data on PuSbO3 by Materials Project

description: PuO3Sb is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one PuO3 framework. In the PuO3 framework, Pu3+ is bonded to six equivalent O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.16 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ atoms.
DOI: 10.17188/1652393
title: Materials Data on FeH4C3O5 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: 10.17188/1652394
title: Materials Data on Ca(BO5)2 by Materials Project

description: Ca(BO5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ca(BO5)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.43 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1652395
title: Materials Data on KBaV2CuClO7 by Materials Project

description: KBaV2CuO7Cl crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.90–3.32 Å. Both K–Cl bond lengths are 3.44 Å. Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.26 Å. Both Ba–Cl bond lengths are 3.38 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. The Cu–Cl bond length is 2.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Ba2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one V5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one V5+, and one Cu2+ atom. Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one Cu2+ atom.
DOI: 10.17188/1652396
title: Materials Data on LiNiPO4 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