cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743019
title: Materials Data on Nd2Fe by Materials Project

description: Nd2Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted hexagonal planar geometry to six equivalent Fe atoms. All Nd–Fe bond lengths are 3.10 Å. In the second Nd site, Nd is bonded in a linear geometry to two equivalent Fe atoms. Both Nd–Fe bond lengths are 2.66 Å. In the third Nd site, Nd is bonded in a distorted single-bond geometry to four equivalent Fe atoms. There are one shorter (2.49 Å) and three longer (3.22 Å) Nd–Fe bond lengths. Fe is bonded in a 2-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1743020
title: Materials Data on Li2MnFe(BO3)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: 10.17188/1743021
title: Materials Data on Co(PO3)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: 10.17188/1743022
title: Materials Data on V2PH10NO11 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: 10.17188/1743023
title: Materials Data on YbAlCu5 by Materials Project

description: YbCu5Al crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb is bonded to twelve Cu atoms to form a mixture of distorted edge and face-sharing YbCu12 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.99 Å) Yb–Cu bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a distorted linear geometry to eight Cu and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.61 Å. Both Cu–Al bond lengths are 2.44 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. The Cu–Cu bond length is 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. Al is bonded in a 10-coordinate geometry to ten Cu atoms.
DOI: 10.17188/1743024
title: Materials Data on Li2TeWO6 by Materials Project

description: Li2WTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent WO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–69°. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent WO6 octahedra, corners with three equivalent LiO4 tetrahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Li–O bond distances ranging from 1.97–2.28 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 1.80–2.31 Å. Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one W6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one W6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one W6+, and one Te4+ atom.
DOI: 10.17188/1743025
title: Materials Data on AgBrO2 by Materials Project

description: AgBrO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one AgBr sheet oriented in the (0, 0, 1) direction. In the AgBr sheet, Ag is bonded in a trigonal planar geometry to three equivalent Br atoms. There are one shorter (2.63 Å) and two longer (2.64 Å) Ag–Br bond lengths. Br is bonded in a trigonal planar geometry to three equivalent Ag atoms.
DOI: 10.17188/1743026
title: Materials Data on LiNi(PO3)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: 10.17188/1743027
title: Materials Data on Li5Cr3NiO8 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: 10.17188/1743028
title: Materials Data on MgTi by Materials Project

description: MgTi crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.09–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.29 Å. There are a spread of Mg–Ti bond distances ranging from 2.88–3.05 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.17 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four equivalent Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.80–3.04 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with four MgMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.
DOI: 10.17188/1743029
title: Materials Data on Li5V3P8O29 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: 10.17188/1743030
title: Materials Data on Fe3(OF2)2 by Materials Project

description: Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.10 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 2.02 Å. There are two shorter (2.06 Å) and two longer (2.20 Å) Fe–F bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.84 Å) and one longer (1.88 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.
DOI: 10.17188/1743032
title: Materials Data on TlCr3O8 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: 10.17188/1743033
title: Materials Data on Ca2NbCrO6 by Materials Project

description: Ca2CrNbO6 is Orthorhombic Perovskite-derived structured and 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 2.35–2.76 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. All Cr–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Nb5+, and one Cr3+ atom to form distorted corner-sharing OCa2NbCr tetrahedra.
DOI: 10.17188/1743034
title: Materials Data on Na6U(Mo2O9)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: 10.17188/1743035
title: Materials Data on FeAgSe2 by Materials Project

description: FeAgSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Fe–Se bond lengths are 2.35 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight equivalent FeSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. Se2- is bonded to two equivalent Fe3+ and two equivalent Ag1+ atoms to form corner-sharing SeFe2Ag2 tetrahedra.
DOI: 10.17188/1743036
title: Materials Data on ThUBe26 by Materials Project

description: Be26UTh crystallizes in the cubic F432 space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to ten Be, one U, and one Th atom to form a mixture of distorted edge, face, and corner-sharing BeThUBe10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.35 Å. The Be–U bond length is 2.99 Å. The Be–Th bond length is 3.03 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. U is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. Th is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1743037
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.99 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.19 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.23 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.02 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.08 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.17 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1743038
title: Materials Data on BrN by Materials Project

description: BrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. N1+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing NBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Br bond lengths are 2.44 Å. Br1- is bonded to six equivalent N1+ atoms to form a mixture of edge and corner-sharing BrN6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743039
title: Materials Data on Mg3Mn2(Si2O7)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: 10.17188/1743040
title: Materials Data on BaAlNi4O7 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: 10.17188/1743041
title: Materials Data on Ga5Pt by Materials Project

description: Ga5Pt crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–2.77 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted single-bond geometry to one Pt and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.93 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Pt and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.52–2.92 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to one Pt and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.87 Å. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Pt and five Ga atoms. There are one shorter (2.54 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pt and five Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to one Pt and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.93 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Pt and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.93 Å. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to three Pt and one Ga atom. In the ninth Ga site, Ga is bonded in a distorted trigonal non-coplanar geometry to three Pt and two Ga atoms. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two Pt and two Ga atoms. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Pt and two Ga atoms.
DOI: 10.17188/1743042
title: Materials Data on Ba3VN3 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: 10.17188/1743043
title: Materials Data on Yb5Mg by Materials Project

description: MgYb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to ten Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.55–3.98 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and eight Yb atoms to form distorted YbYb8Mg2 cuboctahedra that share corners with twenty-two YbYb8Mg2 cuboctahedra, edges with six YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.73–4.04 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with fourteen YbYb8Mg2 cuboctahedra, edges with thirteen YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.58–3.93 Å. In the third Yb site, Yb is bonded to one Mg and eleven Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb11Mg cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.92 Å. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb8Mg2 cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.83 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb9Mg3 cuboctahedra. Both Yb–Yb bond lengths are 3.83 Å.
DOI: 10.17188/1743044
title: Materials Data on Li3Fe3NiO8 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: 10.17188/1743045
title: Materials Data on Tl2CoP4(HO2)8 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: 10.17188/1743046
title: Materials Data on Li2MnCO4 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