cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752747
title: Materials Data on Li2U3(SeO10)2 by Materials Project

description: Li2U3(SeO10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.80–2.74 Å. In the second U site, U is bonded to seven O atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.45 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two U and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to two U and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a trigonal planar geometry to three U atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a linear geometry to one Li and one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a linear geometry to one Li and one U atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one U and one Se atom.
DOI: 10.17188/1752748
title: Materials Data on KTbRuC6(N3O2)2 by Materials Project

description: KTb(CN)6Ru(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules; four ruthenium molecules; and two KTb(CN)6 sheets oriented in the (0, 0, 1) direction. In each KTb(CN)6 sheet, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are two shorter (2.88 Å) and four longer (2.97 Å) K–N bond lengths. Tb3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.37 Å) and two longer (2.46 Å) Tb–N bond lengths. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one C+2.67+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one K1+, one Tb3+, and one C+2.67+ atom.
DOI: 10.17188/1752749
title: Materials Data on LiV(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: 10.17188/1752751
title: Materials Data on LiMn(SO4)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: 10.17188/1752752
title: Materials Data on Ca2ZnGa3 by Materials Project

description: Ca2ZnGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are one shorter (3.24 Å) and two longer (3.33 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are two shorter (3.12 Å) and one longer (3.21 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. Zn is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Zn–Ga bond distances ranging from 2.61–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Zn, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms.
DOI: 10.17188/1752753
title: Materials Data on Ag6SbAsS6 by Materials Project

description: Ag6SbAsS6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.95 Å. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.50 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sb3+ atom.
DOI: 10.17188/1752754
title: Materials Data on K2NaInBr6 by Materials Project

description: K2NaInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.96 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.90 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one In3+ atom.
DOI: 10.17188/1752755
title: Materials Data on Rb7(FeTe2)4 by Materials Project

description: Rb7(FeTe2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.69–3.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.69–4.33 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.65–4.16 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.70–4.17 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four Te2- atoms to form edge-sharing FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.63 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Te2- atoms to form edge-sharing FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.63 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to five Rb1+ and three Fe+2.25+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to five Rb1+ and three Fe+2.25+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Rb1+ and one Fe+2.25+ atom. In the fourth Te2- site, Te2- is bonded in a distorted body-centered cubic geometry to seven Rb1+ and one Fe+2.25+ atom.
DOI: 10.17188/1752757
title: Materials Data on Li3V4(PO4)6 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: 10.17188/1752758
title: Materials Data on LuSnPt by Materials Project

description: LuPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. All Lu–Pt bond lengths are 3.01 Å. There are two shorter (3.20 Å) and four longer (3.29 Å) Lu–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four Pt atoms.
DOI: 10.17188/1752759
title: Materials Data on Ba2TeO by Materials Project

description: Ba2TeO crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to five equivalent Te2- and one O2- atom. There are four shorter (3.64 Å) and one longer (3.74 Å) Ba–Te bond lengths. The Ba–O bond length is 2.48 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BaO4 trigonal pyramids. All Ba–O bond lengths are 2.71 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1752760
title: Materials Data on Co3OF5 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: 10.17188/1752761
title: Materials Data on Zr9NiMo4O3 by Materials Project

description: Zr9Mo4NiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo, one Ni, and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.01–3.18 Å. The Zr–Ni bond length is 2.61 Å. Both Zr–O bond lengths are 2.34 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.96 Å. Both Zr–O bond lengths are 2.27 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.73 Å) and two longer (2.85 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Zr atoms. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–42°.
DOI: 10.17188/1752762
title: Materials Data on Ca3Mn2O7 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: 10.17188/1752763
title: Materials Data on PuCl by Materials Project

description: PuCl is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to six equivalent Cl atoms. All Pu–Cl bond lengths are 3.04 Å. Cl is bonded in a 6-coordinate geometry to six equivalent Pu atoms.
DOI: 10.17188/1752765
title: Materials Data on Si2NiO6 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: 10.17188/1752766
title: Materials Data on Ag3Rh by Materials Project

description: RhAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to twelve equivalent Ag atoms to form RhAg12 cuboctahedra that share corners with six equivalent RhAg12 cuboctahedra, corners with twelve equivalent AgAg8Rh4 cuboctahedra, edges with eighteen equivalent AgAg8Rh4 cuboctahedra, faces with eight equivalent RhAg12 cuboctahedra, and faces with twelve equivalent AgAg8Rh4 cuboctahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Rh–Ag bond lengths. Ag is bonded to four equivalent Rh and eight equivalent Ag atoms to form distorted AgAg8Rh4 cuboctahedra that share corners with four equivalent RhAg12 cuboctahedra, corners with fourteen equivalent AgAg8Rh4 cuboctahedra, edges with six equivalent RhAg12 cuboctahedra, edges with twelve equivalent AgAg8Rh4 cuboctahedra, faces with four equivalent RhAg12 cuboctahedra, and faces with sixteen equivalent AgAg8Rh4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.87–2.92 Å.
DOI: 10.17188/1752767
title: Materials Data on CaMnB2O5 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: 10.17188/1752769
title: Materials Data on SmCoAsO by Materials Project

description: SmCoAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CoAs sheet oriented in the (0, 0, 1) direction and one SmO sheet oriented in the (0, 0, 1) direction. In the CoAs sheet, Co2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.30 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Co2+ atoms. In the SmO sheet, Sm3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sm–O bond lengths are 2.31 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1752770
title: Materials Data on Mg(InN)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: 10.17188/1752771
title: Materials Data on Li2SiNiO4 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: 10.17188/1752773
title: Materials Data on Cu2NiO4 by Materials Project

description: NiCu2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 2.10–2.18 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ni4+ and two Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni4+ and two Cu2+ atoms to form a mixture of edge and corner-sharing OCu2Ni2 tetrahedra.
DOI: 10.17188/1752774
title: Materials Data on La(ErSe2)2 by Materials Project

description: La(ErSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Er3+ is bonded to eight equivalent Se2- atoms to form distorted ErSe8 hexagonal bipyramids that share corners with four equivalent ErSe8 hexagonal bipyramids, corners with four equivalent LaSe8 hexagonal bipyramids, edges with four equivalent ErSe8 hexagonal bipyramids, faces with four equivalent ErSe8 hexagonal bipyramids, and faces with four equivalent LaSe8 hexagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.87–3.22 Å. La2+ is bonded to eight equivalent Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight equivalent ErSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, and faces with eight equivalent ErSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.17 Å) La–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Er3+ and two equivalent La2+ atoms.
DOI: 10.17188/1752775
title: Materials Data on TeH6S(NO5)2 by Materials Project

description: N2Te(OH)6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfuric acid molecules, and four Te(OH)6 clusters. In two of the Te(OH)6 clusters, there are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. The O–H bond length is 0.99 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In two of the Te(OH)6 clusters, 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom.
DOI: 10.17188/1752776
title: Materials Data on Na2Ca(Ge3O7)2 by Materials Project

description: Na2CaGe6O14 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.79 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.77 Å) and two longer (1.81 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.92–1.95 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.70–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one Ge4+ atom to form distorted corner-sharing ONa2CaGe tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Ge4+ atoms.
DOI: 10.17188/1752777
title: Materials Data on Re3Pb3N5 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: 10.17188/1752778
title: Materials Data on AlV3O6 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