cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715654
title: Materials Data on BaSrCoCu2(SO)2 by Materials Project

description: BaSrCoCu2(SO)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.80 Å. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.22 Å. All Sr–O bond lengths are 2.62 Å. Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.99 Å. Cu1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2Co2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1715655
title: Materials Data on Li2Ti(NiO3)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: 10.17188/1715656
title: Materials Data on LiCoSiO4 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: 10.17188/1715657
title: Materials Data on Sr3TaHO6 by Materials Project

description: Sr3TaHO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.88 Å. Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta5+ atom.
DOI: 10.17188/1715658
title: Materials Data on ZrP2N4(O4F)2 by Materials Project

description: ZrP2(O3F)2N2(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules; two nitroxyl molecules; and one ZrP2(O3F)2 ribbon oriented in the (1, 0, 0) direction. In the ZrP2(O3F)2 ribbon, Zr4+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) Zr–O bond lengths. Both Zr–F bond lengths are 1.99 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.51 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. F1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1715659
title: Materials Data on NaMnVO4 by Materials Project

description: NaVMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Mn2+ atom.
DOI: 10.17188/1715660
title: Materials Data on SrCa7TiMn7O20 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: 10.17188/1715662
title: Materials Data on RbS by Materials Project

description: RbS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven equivalent S1- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.51 Å. S1- is bonded in a 9-coordinate geometry to seven equivalent Rb1+ and two equivalent S1- atoms. Both S–S bond lengths are 3.03 Å.
DOI: 10.17188/1715663
title: Materials Data on TlVCl3 by Materials Project

description: VTlCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All V–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent VCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.52 Å) and six longer (3.79 Å) Tl–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to two equivalent V2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1715664
title: Materials Data on Li6V3P8O29 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: 10.17188/1715665
title: Materials Data on MnBi3 by Materials Project

description: MnBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Bi atoms to form MnBi12 cuboctahedra that share corners with twelve equivalent MnBi12 cuboctahedra, edges with twenty-four equivalent BiMn4Bi8 cuboctahedra, faces with six equivalent MnBi12 cuboctahedra, and faces with twelve equivalent BiMn4Bi8 cuboctahedra. All Mn–Bi bond lengths are 3.43 Å. Bi is bonded to four equivalent Mn and eight equivalent Bi atoms to form distorted BiMn4Bi8 cuboctahedra that share corners with twelve equivalent BiMn4Bi8 cuboctahedra, edges with eight equivalent MnBi12 cuboctahedra, edges with sixteen equivalent BiMn4Bi8 cuboctahedra, faces with four equivalent MnBi12 cuboctahedra, and faces with fourteen equivalent BiMn4Bi8 cuboctahedra. All Bi–Bi bond lengths are 3.43 Å.
DOI: 10.17188/1715666
title: Materials Data on Rb5Gd(MoO4)4 by Materials Project

description: Rb5Gd(MoO4)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.50 Å. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with two equivalent RbO12 cuboctahedra and edges with six MoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.01–3.53 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.36 Å) Gd–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent GdO6 octahedra and an edgeedge with one RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one GdO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There is three shorter (1.78 Å) and one longer (1.86 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Gd3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Gd3+, and one Mo6+ atom.
DOI: 10.17188/1715667
title: Materials Data on CoI2(N3O)2 by Materials Project

description: Co(NO)2CoI4(NO)2(N2)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen nitrogen molecules, two Co(NO)2 clusters, and four CoI4(NO)2 clusters. In each Co(NO)2 cluster, Co2+ is bonded in a 3-coordinate geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.86 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted linear geometry to one Co2+ and one N+0.67+ atom. The N–N bond length is 1.15 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In each CoI4(NO)2 cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.77 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one I1- atom. The N–I bond length is 1.94 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Co2+, one N+0.67+, and one I1- atom. The O–I bond length is 3.66 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one N+0.67+ and one I1- atom. The I–I bond length is 2.85 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one I1- atom. The I–I bond length is 2.68 Å. In the third I1- site, I1- is bonded in a single-bond geometry to one I1- atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one O2- and one I1- atom.
DOI: 10.17188/1715669
title: Materials Data on Zn3Au5 by Materials Project

description: Au5Zn3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are eight inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.71–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.74–2.89 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.82–2.92 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.90 Å. In the sixth Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.93 Å) Au–Zn bond lengths. In the seventh Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.91 Å) Au–Zn bond lengths. In the eighth Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.66–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Au atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Au atoms. In the fifth Zn site, Zn is bonded to eight Au atoms to form distorted corner-sharing ZnAu8 hexagonal bipyramids.
DOI: 10.17188/1715670
title: Materials Data on Li2Fe3SnO8 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: 10.17188/1715671
title: Materials Data on Mn5Ni(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: 10.17188/1715672
title: Materials Data on CsTb2Ag3Te5 by Materials Project

description: CsTb2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.93 Å. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, edges with four equivalent TbTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tb–Te bond distances ranging from 3.09–3.18 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent TbTe6 octahedra. There are two shorter (2.79 Å) and two longer (2.91 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form distorted AgTe4 tetrahedra that share corners with four equivalent TbTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent TbTe6 octahedra, and an edgeedge with one AgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–61°. There are a spread of Ag–Te bond distances ranging from 2.86–2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Tb3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing TeCsTb3Ag2 octahedra. The corner-sharing octahedral tilt angles are 61°.
DOI: 10.17188/1715673
title: Materials Data on Ti15Fe17O48 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: 10.17188/1715674
title: Materials Data on Cr2Cu(NO2)4 by Materials Project

description: Cr2Cu(NO4)2N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules and one Cr2Cu(NO4)2 ribbon oriented in the (1, 0, 0) direction. In the Cr2Cu(NO4)2 ribbon, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CuN2O4 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cr–O bond distances ranging from 1.63–1.74 Å. Cu1+ is bonded to two equivalent N1+ and four O2- atoms to form distorted CuN2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Cu–N bond lengths are 1.91 Å. There are two shorter (1.81 Å) and two longer (2.62 Å) Cu–O bond lengths. N1+ is bonded in a single-bond geometry to one Cu1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.50+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+5.50+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.50+ atom.
DOI: 10.17188/1715675
title: Materials Data on K3NpO8 by Materials Project

description: K3NpO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. Np is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.90–2.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three K, one Np, and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Np atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one Np atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four K and one O atom.
DOI: 10.17188/1715676
title: Materials Data on AgSnRh2 by Materials Project

description: Rh2AgSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2AgSn ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Ag and one Sn atom. The Rh–Ag bond length is 2.68 Å. The Rh–Sn bond length is 2.44 Å. Ag is bonded in a linear geometry to two equivalent Rh atoms. Sn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1715677
title: Materials Data on LiDy2Ga by Materials Project

description: LiDy2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Li–Dy bond lengths are 3.12 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Dy–Ga bond lengths are 3.12 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1715680
title: Materials Data on TeC2(NO2)4 by Materials Project

description: C2Te(NO2)4 is beta Polonium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C2Te(NO2)4 clusters. C4+ is bonded in a 2-coordinate geometry to two N1+ and one O2- atom. There is one shorter (1.27 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.38 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a 1-coordinate geometry to one C4+ and one O2- atom. The N–O bond length is 1.53 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one O2- atom. The N–O bond length is 1.27 Å. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N1+ and one Te4+ atom.
DOI: 10.17188/1715681
title: Materials Data on CaSi2WO6 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: 10.17188/1715682
title: Materials Data on Ga(PbN)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: 10.17188/1715683
title: Materials Data on NdTmIn2 by Materials Project

description: TmNdIn2 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 3.29 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Nd atoms.