cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696740
title: Materials Data on RbScF4 by Materials Project

description: RbScF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.19 Å. Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (1.99 Å) and four longer (2.07 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Sc3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1696741
title: Materials Data on LiZnNi2 by Materials Project

description: LiNi2Zn 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 Ni and six equivalent Zn atoms. All Li–Ni bond lengths are 2.48 Å. All Li–Zn bond lengths are 2.86 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms. All Ni–Zn bond lengths are 2.48 Å. Zn is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Ni atoms.
DOI: 10.17188/1696743
title: Materials Data on Rb3TmF6 by Materials Project

description: Rb3TmF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent TmF6 octahedra. All Rb–F bond lengths are 3.41 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent TmF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.67 Å. Tm3+ is bonded to six equivalent F1- atoms to form TmF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–F bond lengths are 2.14 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Tm3+ atom.
DOI: 10.17188/1696744
title: Materials Data on SrNiO3 by Materials Project

description: SrNiO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.87 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Ni–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1696746
title: Materials Data on Ti2FeB2Rh5 by Materials Project

description: Ti2FeRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ti is bonded in a 1-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Ti–Rh bond distances ranging from 2.75–2.92 Å. There are one shorter (2.56 Å) and two longer (2.77 Å) Ti–B bond lengths. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.58 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.19 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 9-coordinate geometry to three equivalent Ti and six Rh atoms.
DOI: 10.17188/1696747
title: Materials Data on UAl5Cu6 by Materials Project

description: UCu6Al5 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to twelve Cu and ten Al atoms. There are a spread of U–Cu bond distances ranging from 3.13–3.57 Å. There are a spread of U–Al bond distances ranging from 3.19–3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent U, four equivalent Cu, and six Al atoms. All Cu–Cu bond lengths are 2.52 Å. There are a spread of Cu–Al bond distances ranging from 2.51–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent U, four Cu, and six Al atoms. There are one shorter (2.60 Å) and one longer (2.75 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.81 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to two equivalent U, eight Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, seven Cu, and one Al atom.
DOI: 10.17188/1696748
title: Materials Data on Li3YF6 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: 10.17188/1696750
title: Materials Data on Li2CePr(MoO4)4 by Materials Project

description: Li2PrCe(MoO4)4 is Zircon-derived structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Li–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Pr–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Ce–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom.
DOI: 10.17188/1696751
title: Materials Data on EuGe3Ir by Materials Project

description: EuIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. All Eu–Ir bond lengths are 3.52 Å. There are a spread of Eu–Ge bond distances ranging from 3.28–3.42 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are one shorter (2.40 Å) and four longer (2.47 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.77 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Eu, one Ir, and four equivalent Ge atoms.
DOI: 10.17188/1696752
title: Materials Data on PdCN2 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: 10.17188/1696753
title: Materials Data on Bi12IrO20 by Materials Project

description: IrBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ir4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.95 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir4+ and three equivalent Bi3+ atoms to form corner-sharing OBi3Ir tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1696754
title: Materials Data on KTa(PO4)2 by Materials Project

description: KTa(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.21 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.99 Å) Ta–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.
DOI: 10.17188/1696756
title: Materials Data on CoMoH24N6ClO7 by Materials Project

description: (H2MoO5)2(Co(NH3)6)2(H2O)4Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, eight water molecules, and four H2MoO5 clusters. In each H2MoO5 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.
DOI: 10.17188/1696758
title: Materials Data on Si3Ag 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: 10.17188/1696759
title: Materials Data on Na3NiO2 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: 10.17188/1696760
title: Materials Data on AlCd3 by Materials Project

description: Cd3Al is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Al atoms to form CdAl4Cd8 cuboctahedra that share corners with twelve equivalent CdAl4Cd8 cuboctahedra, edges with eight equivalent AlCd12 cuboctahedra, edges with sixteen CdAl4Cd8 cuboctahedra, faces with four equivalent AlCd12 cuboctahedra, and faces with fourteen CdAl4Cd8 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.13 Å) Cd–Cd bond lengths. All Cd–Al bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Al atoms to form CdAl4Cd8 cuboctahedra that share corners with four equivalent CdAl4Cd8 cuboctahedra, corners with eight equivalent AlCd12 cuboctahedra, edges with twenty-four CdAl4Cd8 cuboctahedra, faces with six equivalent AlCd12 cuboctahedra, and faces with twelve CdAl4Cd8 cuboctahedra. All Cd–Al bond lengths are 3.10 Å. Al is bonded to twelve Cd atoms to form AlCd12 cuboctahedra that share corners with four equivalent AlCd12 cuboctahedra, corners with eight equivalent CdAl4Cd8 cuboctahedra, edges with eight equivalent AlCd12 cuboctahedra, edges with sixteen equivalent CdAl4Cd8 cuboctahedra, faces with four equivalent AlCd12 cuboctahedra, and faces with fourteen CdAl4Cd8 cuboctahedra.
DOI: 10.17188/1696761
title: Materials Data on VOF 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: 10.17188/1696762
title: Materials Data on Rb by Materials Project

description: Rb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.76–5.10 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.76–5.08 Å. In the third Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.79–5.07 Å. In the fourth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.77–5.09 Å. In the fifth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are one shorter (4.83 Å) and one longer (4.84 Å) Rb–Rb bond lengths. In the sixth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are one shorter (4.79 Å) and one longer (5.07 Å) Rb–Rb bond lengths. In the seventh Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are one shorter (4.77 Å) and one longer (4.94 Å) Rb–Rb bond lengths. In the eighth Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms.
DOI: 10.17188/1696764
title: Materials Data on Li(Fe2O3)4 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: 10.17188/1696765
title: Materials Data on TmNp3 by Materials Project

description: Np3Tm crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Tm atoms to form distorted NpTm4Np8 cuboctahedra that share corners with four equivalent TmNp12 cuboctahedra, corners with fourteen NpTm4Np8 cuboctahedra, edges with six equivalent TmNp12 cuboctahedra, edges with twelve NpTm4Np8 cuboctahedra, faces with four equivalent TmNp12 cuboctahedra, and faces with sixteen NpTm4Np8 cuboctahedra. There are a spread of Np–Np bond distances ranging from 2.81–3.67 Å. There are two shorter (3.25 Å) and two longer (3.36 Å) Np–Tm bond lengths. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Tm atoms to form distorted NpTm4Np8 cuboctahedra that share corners with four equivalent TmNp12 cuboctahedra, corners with fourteen NpTm4Np8 cuboctahedra, edges with six equivalent TmNp12 cuboctahedra, edges with twelve equivalent NpTm4Np8 cuboctahedra, faces with four equivalent TmNp12 cuboctahedra, and faces with sixteen NpTm4Np8 cuboctahedra. There are two shorter (3.25 Å) and two longer (3.36 Å) Np–Tm bond lengths. Tm is bonded to twelve Np atoms to form TmNp12 cuboctahedra that share corners with six equivalent TmNp12 cuboctahedra, corners with twelve NpTm4Np8 cuboctahedra, edges with eighteen NpTm4Np8 cuboctahedra, faces with eight equivalent TmNp12 cuboctahedra, and faces with twelve NpTm4Np8 cuboctahedra.
DOI: 10.17188/1696766
title: Materials Data on TiFeH2 by Materials Project

description: TiFeH2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti is bonded to five H atoms to form a mixture of distorted edge and corner-sharing TiH5 trigonal bipyramids. There are a spread of Ti–H bond distances ranging from 1.95–2.03 Å. Fe is bonded in a T-shaped geometry to three H atoms. There are a spread of Fe–H bond distances ranging from 1.73–1.81 Å. There are four inequivalent H sites. In the first H site, H is bonded in a square co-planar geometry to two equivalent Ti and two equivalent Fe atoms. In the second H site, H is bonded in a square co-planar geometry to two equivalent Ti and two equivalent Fe atoms. In the third H site, H is bonded in a square co-planar geometry to two equivalent Ti and two equivalent Fe atoms. In the fourth H site, H is bonded in a distorted square co-planar geometry to four equivalent Ti atoms.
DOI: 10.17188/1696767
title: Materials Data on K2TlRuF6 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: 10.17188/1696769
title: Materials Data on Li4MnCrO6 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: 10.17188/1696770
title: Materials Data on ZrSc2Tl by Materials Project

description: Sc2ZrTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2ZrTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Zr and one Tl atom. The Sc–Zr bond length is 2.48 Å. The Sc–Tl bond length is 2.93 Å. Zr is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1696771
title: Materials Data on Ca4Mn2Al2O11 by Materials Project

description: Ca4Mn2Al2O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.90 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with four equivalent MnO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Mn–O bond distances ranging from 1.82–2.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MnO6 octahedra and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+, one Mn4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn4+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded to four Ca2+ and two equivalent Mn4+ atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent OCa2Al2 trigonal pyramids and faces with two equivalent OCa4Mn2 octahedra. In the eighth O2- site, O2- is bonded to four Ca2+ and two equivalent Mn4+ atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent OCa2Al2 trigonal pyramids and faces with two equivalent OCa4Mn2 octahedra. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form OCa2Al2 trigonal pyramids that share corners with four OCa4Mn2 octahedra and an edgeedge with one OCa2Al2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–49°.
DOI: 10.17188/1696969
title: Materials Data on TiMn3O8 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: 10.17188/1696971
title: Materials Data on Ba3(MoN2)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