cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750722
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, a faceface with one GaGa12 cuboctahedra, and faces with seven MgMg6Ga6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are three shorter (2.99 Å) and three longer (3.03 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, a faceface with one GaGa12 cuboctahedra, and faces with seven MgMg6Ga6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are three shorter (2.99 Å) and three longer (3.03 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with eighteen GaGa12 cuboctahedra, faces with two MgMg6Ga6 cuboctahedra, and faces with six equivalent GaGa12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.07 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaGa12 cuboctahedra, and faces with two GaMg3Ga3 cuboctahedra. In the third Ga site, Ga is bonded to six Mg atoms to form distorted GaMg6 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg3Ga3 cuboctahedra, edges with six equivalent GaMg6 cuboctahedra, edges with twelve MgMg6Ga6 cuboctahedra, and faces with two equivalent GaMg3Ga3 cuboctahedra.
DOI: 10.17188/1750724
title: Materials Data on Lu2(Al3Rh)3 by Materials Project

description: Lu2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Lu–Rh bond distances ranging from 3.41–3.45 Å. There are a spread of Lu–Al bond distances ranging from 3.03–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.54–2.62 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Lu and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Lu and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu and two equivalent Rh atoms.
DOI: 10.17188/1750725
title: Materials Data on Fe3Ag by Materials Project

description: Fe3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Ag atoms to form FeFe8Ag4 cuboctahedra that share corners with twelve equivalent FeFe8Ag4 cuboctahedra, edges with eight equivalent AgFe12 cuboctahedra, edges with sixteen equivalent FeFe8Ag4 cuboctahedra, faces with four equivalent AgFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Ag4 cuboctahedra. All Fe–Fe bond lengths are 2.67 Å. All Fe–Ag bond lengths are 2.67 Å. Ag is bonded to twelve equivalent Fe atoms to form AgFe12 cuboctahedra that share corners with twelve equivalent AgFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Ag4 cuboctahedra, faces with six equivalent AgFe12 cuboctahedra, and faces with twelve equivalent FeFe8Ag4 cuboctahedra.
DOI: 10.17188/1750726
title: Materials Data on Dy13Mg7Co4 by Materials Project

description: Mg7Dy13Co4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Dy atoms to form MgDy9Mg3 cuboctahedra that share corners with three equivalent MgDy7Mg5 cuboctahedra, edges with three equivalent MgDy8Mg2Co2 cuboctahedra, and faces with nine MgDy7Mg5 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Dy bond distances ranging from 3.24–3.50 Å. In the second Mg site, Mg is bonded to five Mg and seven Dy atoms to form a mixture of corner and face-sharing MgDy7Mg5 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Dy bond distances ranging from 3.19–3.48 Å. In the third Mg site, Mg is bonded to two equivalent Mg, eight Dy, and two Co atoms to form distorted MgDy8Mg2Co2 cuboctahedra that share corners with two equivalent MgDy7Mg5 cuboctahedra, an edgeedge with one MgDy9Mg3 cuboctahedra, and faces with ten MgDy7Mg5 cuboctahedra. There are a spread of Mg–Dy bond distances ranging from 3.39–3.54 Å. There are one shorter (3.40 Å) and one longer (3.43 Å) Mg–Co bond lengths. There are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a bent 150 degrees geometry to four Mg, two equivalent Dy, and two Co atoms. Both Dy–Dy bond lengths are 3.55 Å. There are one shorter (2.68 Å) and one longer (2.72 Å) Dy–Co bond lengths. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to four Mg, two equivalent Dy, and two equivalent Co atoms. Both Dy–Dy bond lengths are 3.57 Å. Both Dy–Co bond lengths are 2.74 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Co atoms. All Dy–Dy bond lengths are 3.42 Å. All Dy–Co bond lengths are 2.76 Å. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to five Mg, one Dy, and three Co atoms. The Dy–Dy bond length is 3.45 Å. There are one shorter (2.72 Å) and two longer (2.80 Å) Dy–Co bond lengths. In the fifth Dy site, Dy is bonded in a 4-coordinate geometry to four Mg, eight Dy, and two equivalent Co atoms. Both Dy–Dy bond lengths are 3.60 Å. Both Dy–Co bond lengths are 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to three equivalent Mg and six Dy atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to one Mg and eight Dy atoms.
DOI: 10.17188/1750727
title: Materials Data on CrSbTeO6 by Materials Project

description: CrSbTeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one SbO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are two shorter (2.04 Å) and four longer (2.05 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Te–O bond distances ranging from 2.16–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Sb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cr3+, one Sb5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Sb5+, and one Te4+ atom.
DOI: 10.17188/1750728
title: Materials Data on UH14(SeO5)2 by Materials Project

description: (UH3(SeO5)2)2(H2)11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen hydrogen molecules; four molecular hydrogen molecules; and one UH3(SeO5)2 sheet oriented in the (1, 0, 0) direction. In the UH3(SeO5)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra and corners with two equivalent SeO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se1+ site, Se1+ is bonded to four O2- atoms to form distorted SeO4 trigonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.69–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Se1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.
DOI: 10.17188/1750730
title: Materials Data on HoTmIn2 by Materials Project

description: TmHoIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tm–In bond lengths are 3.23 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.23 Å. In is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ho atoms.
DOI: 10.17188/1750731
title: Materials Data on Ca3Ru3N5 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: 10.17188/1750732
title: Materials Data on Co2O3F 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: 10.17188/1750733
title: Materials Data on TbAl3Cu2 by Materials Project

description: TbCu2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Cu and twelve equivalent Al atoms. All Tb–Cu bond lengths are 3.10 Å. All Tb–Al bond lengths are 3.36 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Al atoms. All Cu–Al bond lengths are 2.54 Å. Al is bonded to four equivalent Tb and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing AlTb4Cu4 cuboctahedra.
DOI: 10.17188/1750734
title: Materials Data on Tm(TlTe2)3 by Materials Project

description: Tm(TlTe2)2Tl(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four tellurium molecules; two thallium molecules; and one Tm(TlTe2)2 sheet oriented in the (0, 0, 1) direction. In the Tm(TlTe2)2 sheet, Tm3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te1- atoms. All Tm–Te bond lengths are 2.90 Å. Tl1+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Tl–Te bond lengths are 3.26 Å. Te1- is bonded in a 2-coordinate geometry to one Tm3+, one Tl1+, and one Te1- atom. The Te–Te bond length is 3.03 Å.
DOI: 10.17188/1750735
title: Materials Data on Ca2Fe3O8 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: 10.17188/1750736
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with ten MgZn8 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with eight ZnMg2Zn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.86–2.91 Å. In the second Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with ten MgZn8 cuboctahedra, corners with fourteen ZnMg2Zn10 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, edges with ten ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with eight ZnMg2Zn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.84–2.91 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with four equivalent MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn8 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with eight MgZn8 cuboctahedra, and faces with twelve ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.78–3.03 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eight MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with six equivalent MgZn8 cuboctahedra, edges with six ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with fourteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–3.01 Å. In the third Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with four equivalent MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with ten MgZn8 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, and faces with ten ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.97 Å. In the fourth Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with twelve MgZn8 cuboctahedra, edges with twelve ZnMg2Zn10 cuboctahedra, faces with four MgZn8 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.97 Å.
DOI: 10.17188/1750737
title: Materials Data on AlSnPH18(C3Cl2)2 by Materials Project

description: Sn(CH3)3P(CH3)3AlCl4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four trimethyltin molecules, and four AlCl4 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.18 Å) Al–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1750738
title: Materials Data on MgPb2 by Materials Project

description: MgPb2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six Pb atoms. There are three shorter (3.22 Å) and three longer (3.26 Å) Mg–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.60 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of corner, edge, and face-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.52 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1750739
title: Materials Data on Cs2KTlCl6 by Materials Project

description: Cs2KTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 4.00 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.02 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Tl3+ atom.
DOI: 10.26188/13708762
title: SupplementaryTable16_S7_ReactomePathways

description: Enriched Reactome pathways for DE genes in P. falciparum and P. vivax-infected patients, along with Reactome pathways for DE genes in P. falciparum and P. vivax-infected patients which are unique to the Indonesian population. <br>
DOI: 10.26188/13708762.v1
title: SupplementaryTable16_S7_ReactomePathways

description: Enriched Reactome pathways for DE genes in P. falciparum and P. vivax-infected patients, along with Reactome pathways for DE genes in P. falciparum and P. vivax-infected patients which are unique to the Indonesian population. <br>
DOI: 10.17188/1750740
title: Materials Data on TiCu2Sn by Materials Project

description: Cu2SnTi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to eight equivalent Cu and two equivalent Sn atoms. All Ti–Cu bond lengths are 2.68 Å. Both Ti–Sn bond lengths are 2.93 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ti, one Cu, and four equivalent Sn atoms. The Cu–Cu bond length is 2.55 Å. All Cu–Sn bond lengths are 2.88 Å. Sn is bonded in a distorted q6 geometry to two equivalent Ti and eight equivalent Cu atoms.
DOI: 10.17188/1750741
title: Materials Data on Li3Mn2Cr2O8 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: 10.17188/1750742
title: Materials Data on Hf2Te3 by Materials Project

description: Hf2Te3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Hf–Te bond lengths are 2.89 Å. In the second Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of face, edge, and corner-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.92 Å) and three longer (2.95 Å) Hf–Te bond lengths. In the third Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of face and corner-sharing HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Hf–Te bond lengths are 2.90 Å. Te is bonded in a rectangular see-saw-like geometry to four Hf atoms.
DOI: 10.17188/1750743
title: Materials Data on Li11Fe12(BO3)12 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: 10.17188/1750745
title: Materials Data on SmGdAg2 by Materials Project

description: GdSmAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Gd–Ag bond lengths are 3.20 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Sm–Ag bond lengths are 3.20 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sm atoms.