cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745433
title: Materials Data on MgGa3 by Materials Project

description: MgGa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve GaMg4Ga8 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with eight equivalent MgGa12 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are six shorter (2.95 Å) and six longer (3.06 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the second Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the third Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra.
DOI: 10.17188/1745434
title: Materials Data on LiH6C3BrN2 by Materials Project

description: LiC3N2H6Br crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiC3N2H6Br ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded to one N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing LiBr3N tetrahedra. The Li–N bond length is 2.01 Å. There are a spread of Li–Br bond distances ranging from 2.55–2.64 Å. There are three inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Li1+ and one C atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ atoms.
DOI: 10.17188/1745435
title: Materials Data on Ta5Ga2Sn by Materials Project

description: Ta5SnGa2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to one Ta, four equivalent Ga, and two equivalent Sn atoms. The Ta–Ta bond length is 2.77 Å. There are a spread of Ta–Ga bond distances ranging from 2.73–3.01 Å. Both Ta–Sn bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Ga atoms. Both Ta–Ta bond lengths are 2.67 Å. All Ta–Ga bond lengths are 2.79 Å. Ga is bonded in a 10-coordinate geometry to ten Ta atoms. Sn is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.67 Å.
DOI: 10.17188/1745436
title: Materials Data on Fe3(OF2)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: 10.17188/1745437
title: Materials Data on Li2CoN2 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: 10.17188/1745438
title: Materials Data on Zr4Co2N by Materials Project

description: Zr4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Zr–Co bond lengths are 2.67 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent N atoms. Both Zr–Co bond lengths are 2.81 Å. Both Zr–N bond lengths are 2.28 Å. Co is bonded in a 12-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1745439
title: Materials Data on MgURu2 by Materials Project

description: MgURu2 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 Ru atoms. All Mg–Ru bond lengths are 2.83 Å. U is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All U–Ru bond lengths are 2.83 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent U atoms.
DOI: 10.17188/1745440
title: Materials Data on Ta2(Co7B2)3 by Materials Project

description: Ta2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Ta–Co bond lengths are 2.43 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.51 Å. In the second Co site, Co is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1745441
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.
DOI: 10.17188/1745442
title: Materials Data on Li3Mn3(PO4)4 by Materials Project

description: Li3Mn3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom.
DOI: 10.17188/1745443
title: Materials Data on HoB3Mo by Materials Project

description: HoMoB3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Ho–B bond distances ranging from 2.63–3.23 Å. Mo6+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.38 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three equivalent Mo6+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Ho3+, three equivalent Mo6+, and three B3- atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Ho3+, three equivalent Mo6+, and three B3- atoms. Both B–B bond lengths are 1.84 Å.
DOI: 10.17188/1745444
title: Materials Data on ZnSi7N10 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: 10.17188/1745445
title: Materials Data on Al8BC5 by Materials Project

description: Al8BC5 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded to four C atoms to form a mixture of distorted edge and corner-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.20 Å) Al–C bond lengths. In the second Al site, Al is bonded to three equivalent B and one C atom to form distorted AlB3C tetrahedra that share corners with nine equivalent AlB3C tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent AlB3C tetrahedra. All Al–B bond lengths are 2.21 Å. The Al–C bond length is 1.96 Å. In the third Al site, Al is bonded to four C atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.23 Å) Al–C bond lengths. In the fourth Al site, Al is bonded to four C atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.14 Å) Al–C bond lengths. B is bonded to six equivalent Al atoms to form BAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent BAl6 octahedra. There are three inequivalent C sites. In the first C site, C is bonded to five Al atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to five Al atoms to form CAl5 trigonal bipyramids that share corners with three equivalent BAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the third C site, C is bonded to six equivalent Al atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra.
DOI: 10.17188/1745446
title: Materials Data on NaMgN 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: 10.17188/1745447
title: Materials Data on YCoO3 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: 10.17188/1745448
title: Materials Data on Sr3Al2 by Materials Project

description: Sr3Al2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to three equivalent Al atoms. All Sr–Al bond lengths are 3.20 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.57 Å) and three longer (3.61 Å) Sr–Al bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.54 Å) and three longer (3.58 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Sr–Al bond distances ranging from 3.37–3.66 Å. In the fifth Sr site, Sr is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Sr–Al bond distances ranging from 3.35–3.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1745449
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.40 Å) and two longer (3.46 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.45 Å) and two longer (3.51 Å) Ca–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight Ca atoms.
DOI: 10.17188/1745450
title: Materials Data on TcMo by Materials Project

description: MoTc crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two MoTc sheets oriented in the (0, 1, 0) direction. Mo3+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms. All Mo–Tc bond lengths are 2.70 Å. Tc3- is bonded in a 8-coordinate geometry to four equivalent Mo3+ atoms.
DOI: 10.17188/1745451
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two C3N4 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.46 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.45 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.
DOI: 10.17188/1745452
title: Materials Data on HfCrCuS4 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: 10.17188/1745453
title: Materials Data on Li11Fe6F29 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: 10.17188/1745454
title: Materials Data on Li13Mn2O12 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: 10.17188/1745455
title: Materials Data on Pr2Cr2Co15 by Materials Project

description: Pr2Cr2Co15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to two equivalent Cr and seventeen Co atoms. Both Pr–Cr bond lengths are 3.29 Å. There are a spread of Pr–Co bond distances ranging from 3.01–3.26 Å. Cr is bonded in a 10-coordinate geometry to two equivalent Pr and ten Co atoms. There are a spread of Cr–Co bond distances ranging from 2.37–2.58 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cr, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.67 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to two equivalent Pr, one Cr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the third Co site, Co is bonded to three equivalent Pr, two equivalent Cr, and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr3Cr2Co7 cuboctahedra. There are two shorter (2.53 Å) and one longer (2.55 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Pr, one Cr, and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr3CrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.56 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to one Pr, two equivalent Cr, and eleven Co atoms. There are one shorter (2.35 Å) and one longer (2.55 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to two equivalent Pr and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr2Co10 cuboctahedra.
DOI: 10.17188/1745456
title: Materials Data on Tl(WO3)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: 10.17188/1745457
title: Materials Data on K2RuAuF6 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: 10.17188/1745458
title: Materials Data on U(Mn2P)2 by Materials Project

description: UMn4P2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. U is bonded to six equivalent P atoms to form a mixture of distorted edge and corner-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.80 Å) and four longer (2.82 Å) U–P bond lengths. Mn is bonded in a 3-coordinate geometry to three equivalent P atoms. There are one shorter (2.29 Å) and two longer (2.33 Å) Mn–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Mn atoms.
DOI: 10.17188/1745459
title: Materials Data on Ca4OsN4 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: 10.17188/1745460
title: Materials Data on Mn2Ni(PO4)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: 10.17188/1745461
title: Materials Data on LiVSiO4 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