cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675498
title: Materials Data on RbLiMg6O7 by Materials Project

description: RbLiMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to four equivalent Mg2+ and five O2- atoms. All Rb–Mg bond lengths are 2.71 Å. There are four shorter (2.38 Å) and one longer (2.67 Å) Rb–O bond lengths. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with four equivalent LiO5 square pyramids and edges with eight MgO6 octahedra. There are one shorter (1.81 Å) and four longer (2.33 Å) Li–O bond lengths. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 1.99–2.31 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 1.99–2.31 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.30 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+, one Li1+, and four equivalent Mg2+ atoms to form distorted ORbLiMg4 octahedra that share corners with four equivalent ORbLiMg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eight OLi2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbLiMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Mg2+ atoms to form OLi2Mg4 octahedra that share corners with six OLi2Mg4 octahedra and edges with ten ORbLiMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fifth O2- site, O2- is bonded to two equivalent Rb1+ and four Mg2+ atoms to form ORb2Mg4 octahedra that share corners with six OLi2Mg4 octahedra and edges with ten ORbLiMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.
DOI: 10.17188/1675501
title: Materials Data on Er2Si2PbO8 by Materials Project

description: Er2PbSi2O8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 pentagonal pyramids that share corners with four equivalent ErO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.10–2.42 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with four equivalent ErO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.07–2.42 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.99 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.80 Å) Pb–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ErO6 pentagonal pyramids and an edgeedge with one ErO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ErO6 pentagonal pyramids and an edgeedge with one ErO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, two Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+, two Pb2+, and one Si4+ atom.
DOI: 10.17188/1675502
title: Materials Data on TbIn7Cu5 by Materials Project

description: TbCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to ten Cu and ten In atoms. There are a spread of Tb–Cu bond distances ranging from 3.52–3.67 Å. There are a spread of Tb–In bond distances ranging from 3.15–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Tb, three Cu, and seven In atoms to form a mixture of distorted edge, face, and corner-sharing CuTb2In7Cu3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.73–2.84 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.76–3.01 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Tb, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.03–3.15 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Tb, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Tb, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.02–3.12 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Tb, five Cu, and five In atoms.
DOI: 10.17188/1675503
title: Materials Data on Ho5Ni2Bi by Materials Project

description: Ho5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted HoNi4Bi2 octahedra that share corners with six equivalent HoNi4Bi2 octahedra, corners with sixteen equivalent HoNi3Bi2 trigonal bipyramids, and faces with eight equivalent HoNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Ho–Ni bond lengths are 3.00 Å. Both Ho–Bi bond lengths are 3.37 Å. In the second Ho site, Ho is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted HoNi3Bi2 trigonal bipyramids that share corners with four equivalent HoNi4Bi2 octahedra, corners with twelve equivalent HoNi3Bi2 trigonal bipyramids, edges with seven equivalent HoNi3Bi2 trigonal bipyramids, faces with two equivalent HoNi4Bi2 octahedra, and a faceface with one HoNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.86 Å) and one longer (2.94 Å) Ho–Ni bond lengths. Both Ho–Bi bond lengths are 3.29 Å. Ni is bonded in a 8-coordinate geometry to eight Ho atoms. Bi is bonded in a distorted q6 geometry to ten Ho atoms.
DOI: 10.17188/1675504
title: Materials Data on CuBi5S8 by Materials Project

description: CuBi5S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.35 Å) and two longer (2.37 Å) Cu–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–S bond distances ranging from 2.69–3.16 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.97 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.83 Å) and two longer (2.84 Å) Bi–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Bi3+ atoms to form SBi5 square pyramids that share corners with two equivalent SBi5 square pyramids, corners with three equivalent SCuBi3 trigonal pyramids, and edges with five equivalent SBi5 square pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded to one Cu1+ and three Bi3+ atoms to form distorted SCuBi3 trigonal pyramids that share corners with three equivalent SBi5 square pyramids and corners with three equivalent SCuBi3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1675505
title: Materials Data on Li3GaF6 by Materials Project

description: Li3GaF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent GaF6 octahedra. All Li–F bond lengths are 2.72 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.96 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.90 Å. F1- is bonded in a linear geometry to five Li1+ and one Ga3+ atom.
DOI: 10.17188/1675506
title: Materials Data on ThMgHg2 by Materials Project

description: MgThHg2 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 Hg atoms. All Mg–Hg bond lengths are 3.19 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Th–Hg bond lengths are 3.19 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Th atoms.
DOI: 10.17188/1675507
title: Materials Data on La2Cu2I by Materials Project

description: La2Cu2I crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six Cu and three equivalent I atoms. All La–Cu bond lengths are 3.08 Å. All La–I bond lengths are 3.52 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cu atoms. I is bonded in a 6-coordinate geometry to six equivalent La atoms.
DOI: 10.17188/1675508
title: Materials Data on Er3Np by Materials Project

description: NpEr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Er atoms to form NpEr12 cuboctahedra that share corners with twelve equivalent NpEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Np4 cuboctahedra, faces with six equivalent NpEr12 cuboctahedra, and faces with twelve equivalent ErEr8Np4 cuboctahedra. All Np–Er bond lengths are 3.50 Å. Er is bonded to four equivalent Np and eight equivalent Er atoms to form ErEr8Np4 cuboctahedra that share corners with twelve equivalent ErEr8Np4 cuboctahedra, edges with eight equivalent NpEr12 cuboctahedra, edges with sixteen equivalent ErEr8Np4 cuboctahedra, faces with four equivalent NpEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Np4 cuboctahedra. All Er–Er bond lengths are 3.50 Å.
DOI: 10.17188/1675510
title: Materials Data on Th2Mn12P7 by Materials Project

description: Th2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.94 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.93 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.35–2.39 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.21–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.39 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.59 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1675511
title: Materials Data on LiCu2BiO4 by Materials Project

description: LiCu2BiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.21 Å. O2- is bonded to one Li1+, two equivalent Cu2+, and one Bi3+ atom to form a mixture of edge and corner-sharing OLiCu2Bi tetrahedra.
DOI: 10.17188/1675512
title: Materials Data on GeCN2 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: 10.17188/1675513
title: Materials Data on V5F11 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: 10.17188/1675515
title: Materials Data on Mg4FeClO13 by Materials Project

description: Mg4FeO13Cl crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.42 Å. In the second Mg site, Mg is bonded to six O atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.29 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.66 Å. Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.24 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two Mg, one Fe, and one O atom to form distorted OMg2FeO trigonal pyramids that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, and edges with two OMg2FeO trigonal pyramids. The O–O bond length is 1.50 Å. In the second O site, O is bonded to two Mg, one Fe, and one O atom to form OMg2FeO trigonal pyramids that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, an edgeedge with one OMg2FeCl tetrahedra, and edges with two OMg2FeO trigonal pyramids. The O–O bond length is 1.48 Å. In the third O site, O is bonded to two Mg, one Fe, and one Cl atom to form distorted OMg2FeCl tetrahedra that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, an edgeedge with one OMg2FeCl tetrahedra, and edges with two OMg2FeO trigonal pyramids. The O–Cl bond length is 1.90 Å. In the fourth O site, O is bonded to three Mg and one O atom to form distorted OMg3O trigonal pyramids that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, an edgeedge with one OMg2FeCl tetrahedra, and an edgeedge with one OMg3O trigonal pyramid. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Cl is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1675516
title: Materials Data on Yb2S3O20 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: 10.17188/1675518
title: Materials Data on Pr2FeSi3 by Materials Project

description: Pr2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to three equivalent Fe and nine Si atoms to form a mixture of edge and face-sharing PrFe3Si9 cuboctahedra. All Pr–Fe bond lengths are 3.16 Å. There are three shorter (3.16 Å) and six longer (3.24 Å) Pr–Si bond lengths. Fe is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Si atoms. All Fe–Si bond lengths are 2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms.
DOI: 10.17188/1675519
title: Materials Data on Pr2Ge6Pd by Materials Project

description: Pr2PdGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.13–3.31 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Pd and ten Ge atoms. All Pr–Pd bond lengths are 3.23 Å. There are a spread of Pr–Ge bond distances ranging from 3.16–3.46 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.51 Å) Pd–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Pr, two equivalent Pd, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.95 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Pr, two equivalent Pd, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Pr, one Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.
DOI: 10.17188/1675520
title: Materials Data on Li2VCrP2(O4F)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: 10.17188/1675521
title: Materials Data on Mn4Be3Si3SeO12 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