cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274576
title: Materials Data on CsLiICl by Materials Project

description: CsLiICl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.80 Å. All Cs–Cl bond lengths are 3.27 Å. Li1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Li–I bond lengths are 3.27 Å. I1- is bonded to two equivalent Cs1+ and four equivalent Li1+ atoms to form a mixture of corner and edge-sharing ICs2Li4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cs1+ atoms.
DOI: 10.17188/1274577
title: Materials Data on KNaICl by Materials Project

description: KNaICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form KI2Cl4 octahedra that share corners with six equivalent KI2Cl4 octahedra, edges with four equivalent KI2Cl4 octahedra, and edges with eight equivalent NaI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both K–I bond lengths are 3.41 Å. All K–Cl bond lengths are 3.19 Å. Na1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form NaI4Cl2 octahedra that share corners with six equivalent NaI4Cl2 octahedra, edges with four equivalent NaI4Cl2 octahedra, and edges with eight equivalent KI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.19 Å. Both Na–Cl bond lengths are 3.41 Å. I1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form IK2Na4 octahedra that share corners with six equivalent IK2Na4 octahedra, edges with four equivalent IK2Na4 octahedra, and edges with eight equivalent ClK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form ClK4Na2 octahedra that share corners with six equivalent ClK4Na2 octahedra, edges with four equivalent ClK4Na2 octahedra, and edges with eight equivalent IK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274578
title: Materials Data on CsKICl by Materials Project

description: CsKICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form CsI2Cl4 octahedra that share corners with six equivalent CsI2Cl4 octahedra, edges with four equivalent CsI2Cl4 octahedra, and edges with eight equivalent KI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.75 Å. All Cs–Cl bond lengths are 3.53 Å. K1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form KI4Cl2 octahedra that share corners with six equivalent KI4Cl2 octahedra, edges with four equivalent KI4Cl2 octahedra, and edges with eight equivalent CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.53 Å. Both K–Cl bond lengths are 3.75 Å. I1- is bonded to two equivalent Cs1+ and four equivalent K1+ atoms to form ICs2K4 octahedra that share corners with six equivalent ICs2K4 octahedra, edges with four equivalent ICs2K4 octahedra, and edges with eight equivalent ClCs4K2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Cs1+ and two equivalent K1+ atoms to form ClCs4K2 octahedra that share corners with six equivalent ClCs4K2 octahedra, edges with four equivalent ClCs4K2 octahedra, and edges with eight equivalent ICs2K4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274579
title: Materials Data on LaPt by Materials Project

description: LaPt crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms. There are a spread of La–Pt bond distances ranging from 3.03–3.22 Å. Pt2- is bonded in a 7-coordinate geometry to seven equivalent La2+ atoms.
DOI: 10.17188/1274580
title: Materials Data on VN by Materials Project

description: VN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All V–N bond lengths are 2.21 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent V3+ atoms.
DOI: 10.17188/1274581
title: Materials Data on HfPd by Materials Project

description: HfPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Hf–Pd bond lengths are 2.88 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1274582
title: Materials Data on LaRh by Materials Project

description: LaRh crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Rh atoms. There are a spread of La–Rh bond distances ranging from 2.97–3.25 Å. Rh is bonded in a 5-coordinate geometry to seven equivalent La and two equivalent Rh atoms. Both Rh–Rh bond lengths are 2.92 Å.
DOI: 10.17188/1274583
title: Materials Data on VCo by Materials Project

description: CoV is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All V–Co bond lengths are 2.51 Å. Co is bonded in a body-centered cubic geometry to eight equivalent V atoms.
DOI: 10.17188/1274584
title: Materials Data on VH by Materials Project

description: HV1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded to six equivalent H atoms to form a mixture of edge and corner-sharing VH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–H bond lengths are 1.97 Å. H is bonded to six equivalent V atoms to form a mixture of edge and corner-sharing HV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.15128/r2zp38wc62k
title: Yeavering, Northumberland, UK. Resource Assessment [dataset]

description: This assessment report compiles existing information from a variety of sources pertinent to the multi-period archaeological site of Yeavering, Northumberland, UK. These sources of evidence are evaluated and synthesised and the report presents an overview of what we know and understand of the archaeology of Yeavering and its environs over time.
DOI: 10.17188/1274585
title: Materials Data on LaPd by Materials Project

description: LaPd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of La–Pd bond distances ranging from 3.09–3.17 Å. Pd is bonded in a 7-coordinate geometry to seven equivalent La atoms.
DOI: 10.17188/1274586
title: Materials Data on TcN by Materials Project

description: TcN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tc3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Tc–N bond lengths are 2.32 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Tc3+ atoms.
DOI: 10.17188/1274587
title: Materials Data on HfIr by Materials Project

description: HfIr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.84 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1274588
title: Materials Data on KZrS2 by Materials Project

description: KZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.11 Å. Zr3+ is bonded to six equivalent S2- atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.64 Å. S2- is bonded to three equivalent K1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing SK3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274589
title: Materials Data on HfC by Materials Project

description: HfC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf4+ is bonded to four equivalent C4- atoms to form corner-sharing HfC4 tetrahedra. All Hf–C bond lengths are 2.18 Å. C4- is bonded to four equivalent Hf4+ atoms to form corner-sharing CHf4 tetrahedra.
DOI: 10.17188/1274590
title: Materials Data on LaGa by Materials Project

description: Ga(La) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of La–Ga bond distances ranging from 3.23–3.41 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent La and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å.
DOI: 10.17188/1274591
title: Materials Data on LaAu by Materials Project

description: AuLa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of La–Au bond distances ranging from 3.20–3.26 Å. Au is bonded in a 7-coordinate geometry to seven equivalent La atoms.
DOI: 10.17188/1274592
title: Materials Data on GeC by Materials Project

description: GeC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent C4- atoms to form corner-sharing GeC4 tetrahedra. All Ge–C bond lengths are 1.99 Å. C4- is bonded to four equivalent Ge4+ atoms to form corner-sharing CGe4 tetrahedra.
DOI: 10.17188/1274593
title: Materials Data on GeC by Materials Project

description: GeC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ge4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing GeC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–C bond lengths are 2.19 Å. C4- is bonded to six equivalent Ge4+ atoms to form a mixture of edge and corner-sharing CGe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274594
title: Materials Data on TcN by Materials Project

description: TcN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc3+ is bonded to four equivalent N3- atoms to form corner-sharing TcN4 tetrahedra. All Tc–N bond lengths are 1.99 Å. N3- is bonded to four equivalent Tc3+ atoms to form corner-sharing NTc4 tetrahedra.
DOI: 10.17188/1274595
title: Materials Data on TcN by Materials Project

description: TcN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TcN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–N bond lengths are 2.16 Å. N3- is bonded to six equivalent Tc3+ atoms to form a mixture of edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274596
title: Materials Data on TcB by Materials Project

description: TcB is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tc3- is bonded in a body-centered cubic geometry to eight equivalent B3+ atoms. All Tc–B bond lengths are 2.37 Å. B3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1274597
title: Materials Data on TcB by Materials Project

description: TcB is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc3- is bonded to four equivalent B3+ atoms to form corner-sharing TcB4 tetrahedra. All Tc–B bond lengths are 2.05 Å. B3+ is bonded to four equivalent Tc3- atoms to form corner-sharing BTc4 tetrahedra.
DOI: 10.17188/1274598
title: Materials Data on TcB by Materials Project

description: TcB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc3- is bonded to six equivalent B3+ atoms to form a mixture of corner and edge-sharing TcB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–B bond lengths are 2.20 Å. B3+ is bonded to six equivalent Tc3- atoms to form a mixture of corner and edge-sharing BTc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274599
title: Materials Data on TcB by Materials Project

description: TcB is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tc3- is bonded to six equivalent B3+ atoms to form a mixture of distorted corner, edge, and face-sharing TcB6 pentagonal pyramids. All Tc–B bond lengths are 2.22 Å. B3+ is bonded to six equivalent Tc3- atoms to form a mixture of distorted corner, edge, and face-sharing BTc6 pentagonal pyramids.
DOI: 10.17188/1274600
title: Materials Data on RuN by Materials Project

description: RuN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru3+ is bonded to six equivalent N3- atoms to form a mixture of distorted face, edge, and corner-sharing RuN6 pentagonal pyramids. All Ru–N bond lengths are 2.18 Å. N3- is bonded to six equivalent Ru3+ atoms to form a mixture of distorted face, edge, and corner-sharing NRu6 pentagonal pyramids.
DOI: 10.17188/1274601
title: Materials Data on SiC by Materials Project

description: SiC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Si4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing SiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Si–C bond lengths are 2.03 Å. C4- is bonded to six equivalent Si4+ atoms to form a mixture of edge and corner-sharing CSi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274602
title: Materials Data on ReN by Materials Project

description: ReN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Re–N bond lengths are 2.35 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Re3+ atoms.
DOI: 10.17188/1274603
title: Materials Data on ReN by Materials Project

description: ReN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re3+ is bonded to four equivalent N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 2.00 Å. N3- is bonded to four equivalent Re3+ atoms to form corner-sharing NRe4 tetrahedra.
DOI: 10.17188/1274604
title: Materials Data on EuS by Materials Project

description: EuS is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Eu–S bond lengths are 3.08 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Eu2+ atoms.
DOI: 10.17188/1274605
title: Materials Data on TlSb by Materials Project

description: TlSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent Sb1- atoms to form corner-sharing TlSb4 tetrahedra. All Tl–Sb bond lengths are 2.94 Å. Sb1- is bonded to four equivalent Tl1+ atoms to form corner-sharing SbTl4 tetrahedra.
DOI: 10.17188/1274606
title: Materials Data on TmSb by Materials Project

description: TmSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Tm–Sb bond lengths are 3.25 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Tm3+ atoms.
DOI: 10.17188/1274607
title: Materials Data on ErH by Materials Project

description: H(Er) is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to six equivalent H atoms to form a mixture of edge and corner-sharing ErH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–H bond lengths are 2.44 Å. H is bonded to six equivalent Er atoms to form a mixture of edge and corner-sharing HEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274608
title: Materials Data on TlN by Materials Project

description: TlN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–N bond lengths are 2.47 Å. N3- is bonded to six equivalent Tl3+ atoms to form a mixture of edge and corner-sharing NTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274609
title: Materials Data on DyP by Materials Project

description: DyP is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Dy–P bond lengths are 3.01 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Dy3+ atoms.
DOI: 10.17188/1274610
title: Materials Data on ErP by Materials Project

description: ErP is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Er–P bond lengths are 2.98 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Er3+ atoms.
DOI: 10.17188/1274611
title: Materials Data on ErAs by Materials Project

description: ErAs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Er–As bond lengths are 3.07 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Er3+ atoms.
DOI: 10.17188/1274612
title: Materials Data on RbSb by Materials Project

description: RbSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Sb1- atoms to form a mixture of edge and corner-sharing RbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Sb bond lengths are 3.80 Å. Sb1- is bonded to six equivalent Rb1+ atoms to form a mixture of edge and corner-sharing SbRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274613
title: Materials Data on PtC by Materials Project

description: PtC is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt2- is bonded in a body-centered cubic geometry to eight equivalent C2+ atoms. All Pt–C bond lengths are 2.44 Å. C2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1274614
title: Materials Data on ErN by Materials Project

description: ErN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Er–N bond lengths are 2.57 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Er3+ atoms.
DOI: 10.17188/1274615
title: Materials Data on PuBi by Materials Project

description: PuBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Pu–Bi bond lengths are 3.35 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Pu atoms.
DOI: 10.17188/1274616
title: Materials Data on YbAg by Materials Project

description: AgYb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 7-coordinate geometry to seven equivalent Ag atoms. There are a spread of Yb–Ag bond distances ranging from 3.15–3.18 Å. Ag is bonded in a 9-coordinate geometry to seven equivalent Yb and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.92 Å.
DOI: 10.17188/1274617
title: Materials Data on LuRu2 by Materials Project

description: LuRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Lu–Ru bond distances ranging from 3.07–3.15 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Lu and six equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuLu6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to six equivalent Lu and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLu6Ru6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.69 Å) Ru–Ru bond lengths.
DOI: 10.17188/1274618
title: Materials Data on Lu3Mn3Ga2Si by Materials Project

description: Lu3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.13 Å) and two longer (3.22 Å) Lu–Mn bond lengths. All Lu–Ga bond lengths are 2.86 Å. The Lu–Si bond length is 2.84 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Lu, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.67 Å. Both Mn–Ga bond lengths are 2.79 Å. Both Mn–Si bond lengths are 2.47 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Mn atoms.
DOI: 10.17188/1274619
title: Materials Data on RbNaMo3O10 (SG:62) 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