cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696077
title: Materials Data on La2Ta3(SeO4)2 by Materials Project

description: La2Ta3(SeO4)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.52–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. Both La–Se bond lengths are 3.11 Å. There are a spread of La–O bond distances ranging from 2.56–2.63 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.37 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.
DOI: 10.17188/1696078
title: Materials Data on Dy6Zn23 by Materials Project

description: Dy6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.08–3.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Dy and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.82 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.69 Å. In the third Zn site, Zn is bonded to four equivalent Dy and eight Zn atoms to form a mixture of face and corner-sharing ZnDy4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Dy and seven Zn atoms.
DOI: 10.17188/1696079
title: Materials Data on Co(Si2O5)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: 10.17188/1696080
title: Materials Data on Cr2SN2 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: 10.17188/1696081
title: Materials Data on BaHo2O4 by Materials Project

description: BaHo2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.62 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.53 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four Ho3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four Ho3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ho3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1696082
title: Materials Data on Na2S2O3 by Materials Project

description: Na2S2O3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five hydrogen sulfide molecules and one Na6SO9 ribbon oriented in the (1, 0, 0) direction. In the Na6SO9 ribbon, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.30 Å) and one longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.85 Å) O–O bond length. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.29 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded to three Na1+ and one O2- atom to form distorted corner-sharing ONa3O tetrahedra. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one O2- atom. In the eighth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted ONa3S trigonal pyramids that share corners with two equivalent ONa3O tetrahedra and a cornercorner with one ONa3S trigonal pyramid. In the ninth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted ONa3S trigonal pyramids that share a cornercorner with one ONa3O tetrahedra and a cornercorner with one ONa3S trigonal pyramid.
DOI: 10.17188/1696083
title: Materials Data on Li2CoSn(PO4)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: 10.17188/1696084
title: Materials Data on CrBiO3 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: 10.17188/1696085
title: Materials Data on HfZr(CoSb)2 by Materials Project

description: HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are one shorter (2.76 Å) and three longer (2.80 Å) Hf–Co bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are three shorter (2.81 Å) and one longer (2.82 Å) Zr–Co bond lengths. All Zr–Sb bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Co site, Co is bonded to three equivalent Hf and one Zr atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent CoHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra.
DOI: 10.17188/1696086
title: Materials Data on Lu3Ga8Ir3 by Materials Project

description: Lu3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.26 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.93 Å) and two longer (2.95 Å) Lu–Ir bond lengths. There are four shorter (3.01 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.61 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.59 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Ir, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.
DOI: 10.17188/1696087
title: Materials Data on Cd3Os by Materials Project

description: OsCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os is bonded to twelve equivalent Cd atoms to form OsCd12 cuboctahedra that share corners with six equivalent OsCd12 cuboctahedra, corners with twelve equivalent CdCd8Os4 cuboctahedra, edges with eighteen equivalent CdCd8Os4 cuboctahedra, faces with eight equivalent OsCd12 cuboctahedra, and faces with twelve equivalent CdCd8Os4 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.99 Å) Os–Cd bond lengths. Cd is bonded to four equivalent Os and eight equivalent Cd atoms to form distorted CdCd8Os4 cuboctahedra that share corners with four equivalent OsCd12 cuboctahedra, corners with fourteen equivalent CdCd8Os4 cuboctahedra, edges with six equivalent OsCd12 cuboctahedra, edges with twelve equivalent CdCd8Os4 cuboctahedra, faces with four equivalent OsCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Os4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.10 Å.
DOI: 10.17188/1696088
title: Materials Data on KCa4Si8O28F by Materials Project

description: KCa4Si8O28F crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. The Ca–F bond length is 2.29 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Ca, and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. F is bonded in a square co-planar geometry to four equivalent Ca atoms.
DOI: 10.17188/1696089
title: Materials Data on Er20Si12C by Materials Project

description: Er20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. All Er–Si bond lengths are 3.01 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.98–3.01 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.98–3.04 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are four shorter (2.99 Å) and two longer (3.04 Å) Er–Si bond lengths. In the fifth Er site, Er is bonded in a 1-coordinate geometry to five Si and one C atom. There are a spread of Er–Si bond distances ranging from 2.90–3.62 Å. The Er–C bond length is 2.42 Å. In the sixth Er site, Er is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.38 Å. In the seventh Er site, Er is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Er–Si bond distances ranging from 2.87–3.41 Å. In the eighth Er site, Er is bonded in a 1-coordinate geometry to five Si and one C atom. There are a spread of Er–Si bond distances ranging from 2.89–3.57 Å. The Er–C bond length is 2.45 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. C is bonded in an octahedral geometry to six Er atoms.
DOI: 10.17188/1696090
title: Materials Data on Ce7ZrO16 by Materials Project

description: Ce7ZrO16 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.38 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zr–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1696091
title: Materials Data on V6O5F19 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: 10.17188/1696092
title: Materials Data on Rb2Mg2(WO4)3 by Materials Project

description: Rb2Mg2(WO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.22–3.30 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Mg–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–48°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one W6+ atom.
DOI: 10.17188/1696093
title: Materials Data on ZnMoRu2 by Materials Project

description: MoRu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoRu2Zn ribbons oriented in the (1, 0, 0) direction. Mo is bonded in a linear geometry to two equivalent Ru atoms. Both Mo–Ru bond lengths are 2.10 Å. Ru is bonded in a linear geometry to one Mo and one Zn atom. The Ru–Zn bond length is 2.63 Å. Zn is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1696094
title: Materials Data on Cs3ScO3 by Materials Project

description: Cs3ScO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.79–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.38 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.78–3.43 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.56 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Sc3+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1696095
title: Materials Data on ZnFe2(AsO7)2 by Materials Project

description: Fe2Zn(AsO5)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Fe2Zn(AsO5)2 framework. In the Fe2Zn(AsO5)2 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. Zn is bonded in a linear geometry to two equivalent O atoms. Both Zn–O bond lengths are 1.81 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1696096
title: Materials Data on Li4Co2OF7 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: 10.17188/1696097
title: Materials Data on LiMn2(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