cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758831
title: Materials Data on Ba2CdP3O11 by Materials Project

description: Ba2CdP3O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.38 Å. Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share an edgeedge with one CdO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba, one Cd, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms.
DOI: 10.17188/1758833
title: Materials Data on NbVSi4 by Materials Project

description: NbVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.62–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.59–2.74 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.76 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.77 Å. In the second V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.54–2.80 Å. In the third V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to four Nb5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.82 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Nb5+, two V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.76 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to four Nb5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.81 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.83 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to two Nb5+, three equivalent V3+, and five Si2- atoms. There are one shorter (2.58 Å) and two longer (2.79 Å) Si–Si bond lengths. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.81 Å.
DOI: 10.17188/1758834
title: Materials Data on Ho4Fe5Si3 by Materials Project

description: Ho4Fe5Si3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to five Fe and four equivalent Si atoms. There are four shorter (2.89 Å) and one longer (3.20 Å) Ho–Fe bond lengths. All Ho–Si bond lengths are 2.99 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 2.89 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 9-coordinate geometry to eight Fe and one Si atom. There are four shorter (2.92 Å) and four longer (2.98 Å) Ho–Fe bond lengths. The Ho–Si bond length is 3.25 Å. In the fourth Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 2.87 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ho–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four Ho and four Si atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four Ho, two equivalent Fe, and two equivalent Si atoms. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.35 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms.
DOI: 10.17188/1758835
title: Materials Data on Y2ClO4 by Materials Project

description: Y2O4Cl crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y2O4Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a rectangular see-saw-like geometry to two O and two equivalent Cl atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Y–O bond lengths. There are one shorter (2.73 Å) and one longer (2.81 Å) Y–Cl bond lengths. In the second Y site, Y is bonded to five O atoms to form distorted edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.06–2.74 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a water-like geometry to two Y atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a water-like geometry to two Y atoms. Cl is bonded in a water-like geometry to two equivalent Y atoms.
DOI: 10.17188/1758836
title: Materials Data on BaV2TeO8 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: 10.17188/1758837
title: Materials Data on TcNi by Materials Project

description: TcNi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tc3- is bonded to six equivalent Tc3- and six equivalent Ni3+ atoms to form a mixture of edge, face, and corner-sharing TcTc6Ni6 cuboctahedra. All Tc–Tc bond lengths are 2.65 Å. All Tc–Ni bond lengths are 2.60 Å. Ni3+ is bonded in a 6-coordinate geometry to six equivalent Tc3- atoms.
DOI: 10.17188/1758838
title: Materials Data on FeRu by Materials Project

description: FeRu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Fe atoms to form distorted RuFe6Ru6 cuboctahedra that share corners with eighteen equivalent RuFe6Ru6 cuboctahedra, edges with six equivalent RuFe6Ru6 cuboctahedra, edges with twelve equivalent FeFe6Ru6 cuboctahedra, faces with eight equivalent RuFe6Ru6 cuboctahedra, and faces with twelve equivalent FeFe6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.64 Å. All Ru–Fe bond lengths are 2.54 Å. Fe is bonded to six equivalent Ru and six equivalent Fe atoms to form distorted FeFe6Ru6 cuboctahedra that share corners with eighteen equivalent FeFe6Ru6 cuboctahedra, edges with six equivalent FeFe6Ru6 cuboctahedra, edges with twelve equivalent RuFe6Ru6 cuboctahedra, faces with eight equivalent FeFe6Ru6 cuboctahedra, and faces with twelve equivalent RuFe6Ru6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å.
DOI: 10.17188/1758839
title: Materials Data on Fe(CoSe2)2 by Materials Project

description: Fe(CoSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Se bond distances ranging from 2.35–2.51 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent CoSe6 octahedra, edges with two equivalent CoSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.42–2.45 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.52 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two Co+2.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Co+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Co+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Fe3+ and four Co+2.50+ atoms.
DOI: 10.17188/1758840
title: Materials Data on NaNdTiNbO6F by Materials Project

description: NaNdTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent NdO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.62 Å) and four longer (2.71 Å) Na–O bond lengths. Both Na–F bond lengths are 2.21 Å. Nd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted NdO6F2 hexagonal bipyramids that share edges with two equivalent NdO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.52 Å) and two longer (2.60 Å) Nd–O bond lengths. Both Nd–F bond lengths are 2.31 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent NdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. All Ti–O bond lengths are 1.98 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent NdO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Nd3+ atoms to form corner-sharing FNa2Nd2 tetrahedra.
DOI: 10.17188/1758841
title: Materials Data on NaCaSiO4 by Materials Project

description: NaCaSiO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.34 Å) and two longer (2.48 Å) Na–O bond lengths. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.40 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Ca, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one Si atom.
DOI: 10.17188/1758842
title: Materials Data on Li2MnPCO7 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: 10.17188/1758843
title: Materials Data on Eu(GaSe2)2 by Materials Project

description: EuGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.23–3.28 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.23 Å) and four longer (3.25 Å) Eu–Se bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Eu–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1758844
title: Materials Data on ThFeNi4 by Materials Project

description: ThFeNi4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Th–Fe bond lengths are 2.86 Å. There are a spread of Th–Ni bond distances ranging from 2.86–3.20 Å. Fe is bonded to three equivalent Th and nine Ni atoms to form distorted FeTh3Ni9 cuboctahedra that share corners with twenty-one NiTh3Fe3Ni6 cuboctahedra, edges with six equivalent FeTh3Ni9 cuboctahedra, faces with two equivalent FeTh3Ni9 cuboctahedra, and faces with twenty-one NiTh3Fe3Ni6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.86 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Th, three equivalent Fe, and six equivalent Ni atoms to form distorted NiTh3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeTh3Ni9 cuboctahedra, corners with twelve equivalent NiTh4Fe2Ni6 cuboctahedra, edges with six equivalent NiTh3Fe3Ni6 cuboctahedra, faces with three equivalent FeTh3Ni9 cuboctahedra, and faces with twenty NiTh3Fe3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Th, two equivalent Fe, and six Ni atoms to form distorted NiTh4Fe2Ni6 cuboctahedra that share corners with four equivalent FeTh3Ni9 cuboctahedra, corners with twenty NiTh3Fe3Ni6 cuboctahedra, edges with ten equivalent NiTh4Fe2Ni6 cuboctahedra, faces with six equivalent FeTh3Ni9 cuboctahedra, and faces with sixteen NiTh3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.
DOI: 10.17188/1758845
title: Materials Data on Mn3(O2F)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: 10.17188/1758846
title: Materials Data on LiV2OF5 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: 10.17188/1758847
title: Materials Data on ThBr2 by Materials Project

description: ThBr2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight dibromothorium molecules. Th is bonded in a linear geometry to two equivalent Br atoms. Both Th–Br bond lengths are 2.70 Å. Br is bonded in a single-bond geometry to one Th atom.
DOI: 10.17188/1758848
title: Materials Data on Sr2GdS3 by Materials Project

description: Sr2GdS3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one Sr2GdS3 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a single-bond geometry to five S atoms. There are a spread of Sr–S bond distances ranging from 2.89–2.91 Å. Gd is bonded to six S atoms to form a mixture of edge and corner-sharing GdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Gd–S bond distances ranging from 2.90–2.92 Å. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent Sr and four equivalent Gd atoms to form SSr2Gd4 octahedra that share corners with four equivalent SSr2Gd4 octahedra, edges with four equivalent SSr2Gd4 octahedra, and edges with eight equivalent SSr4Gd square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent Sr and one Gd atom to form SSr4Gd square pyramids that share corners with five equivalent SSr4Gd square pyramids, edges with four equivalent SSr2Gd4 octahedra, and edges with four equivalent SSr4Gd square pyramids.
DOI: 10.17188/1758858
title: Materials Data on Gd3Al2(Ni2H3)3 by Materials Project

description: Gd3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Gd–H bond distances ranging from 2.12–2.50 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.70 Å) and one longer (2.11 Å) Ni–H bond length. Al is bonded in a distorted linear geometry to two equivalent H atoms. Both Al–H bond lengths are 1.86 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Gd and one Al atom to form HGd3Al tetrahedra that share corners with three equivalent HGd2Ni4 octahedra, corners with four equivalent HGd3Al tetrahedra, edges with three equivalent HGd3Al tetrahedra, and a faceface with one HGd6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four equivalent Ni atoms to form HNi4 tetrahedra that share corners with four equivalent HNi4 tetrahedra and edges with two equivalent HGd2Ni4 octahedra. In the third H site, H is bonded to two equivalent Gd and four equivalent Ni atoms to form HGd2Ni4 octahedra that share corners with two equivalent HGd6 octahedra, corners with eight equivalent HGd3Al tetrahedra, and edges with four equivalent HNi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H site, H is bonded to six equivalent Gd atoms to form HGd6 octahedra that share corners with six equivalent HGd2Ni4 octahedra and faces with eight equivalent HGd3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1758859
title: Materials Data on Ni(PO3)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: 10.17188/1758860
title: Materials Data on Li11Mn6O16 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: 10.17188/1758861
title: Materials Data on Ba11(SiN5)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