cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652494
title: Materials Data on Li2Mn2NiO6 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: 10.17188/1652495
title: Materials Data on Li2FeF5 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: 10.17188/1652496
title: Materials Data on LiPH2S3N7 by Materials Project

description: LiN4PH2(NS)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiN4 clusters and one PH2(NS)3 cluster. In each LiN4 cluster, Li1+ is bonded in a rectangular see-saw-like geometry to four N+0.29- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.28 Å. There are four inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the second N+0.29- site, N+0.29- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the fourth N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the PH2(NS)3 cluster, P5+ is bonded in a 4-coordinate geometry to one N+0.29- and three S2- atoms. The P–N bond length is 1.63 Å. There are a spread of P–S bond distances ranging from 1.94–2.12 Å. There are three inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.29- site, N+0.29- is bonded in a 1-coordinate geometry to one S2- atom. The N–S bond length is 3.27 Å. In the third N+0.29- site, N+0.29- is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (3.30 Å) and one longer (3.31 Å) N–S bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ and three N+0.29- atoms.
DOI: 10.17188/1652497
title: Materials Data on Tb5Bi3 by Materials Project

description: Tb5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.11–3.56 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.15–3.54 Å. In the third Tb site, Tb is bonded to five Bi atoms to form distorted edge-sharing TbBi5 square pyramids. There are a spread of Tb–Bi bond distances ranging from 3.19–3.27 Å. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.08–3.39 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1652498
title: Materials Data on AlCrFe2 by Materials Project

description: Fe2CrAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Cr–Fe bond lengths are 2.43 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Al atoms. All Fe–Al bond lengths are 2.49 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1652499
title: Materials Data on Li4MnO3F 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: 10.17188/1652500
title: Materials Data on Cs3AuBr6 by Materials Project

description: Cs3AuBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All Cs–Br bond lengths are 4.26 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.34 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to five Cs1+ and one Au3+ atom.
DOI: 10.17188/1652501
title: Materials Data on Te7IrCl7 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: 10.17188/1652502
title: Materials Data on Li2Mn4O5F3 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: 10.17188/1652503
title: Materials Data on Li3Nb(CoO2)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: 10.17188/1652504
title: Materials Data on KAlO3 by Materials Project

description: KAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All K–O bond lengths are 2.73 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.93 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Al atoms.
DOI: 10.17188/1652505
title: Materials Data on LiP4(Br3O)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: 10.17188/1652506
title: Materials Data on Dy3Sc2S7 by Materials Project

description: Dy3Sc2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with two equivalent ScS6 octahedra and edges with two equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.68 Å) and four longer (2.70 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.03 Å. Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent ScS6 octahedra, and edges with five equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Sc–S bond distances ranging from 2.55–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sc+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the third S2- site, S2- is bonded to three Dy3+ and one Sc+2.50+ atom to form distorted SDy3Sc tetrahedra that share corners with three equivalent SDy3Sc tetrahedra, corners with five equivalent SDy2Sc3 trigonal bipyramids, and an edgeedge with one SDy2Sc3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Dy3+ and three equivalent Sc+2.50+ atoms to form distorted SDy2Sc3 trigonal bipyramids that share corners with five equivalent SDy3Sc tetrahedra, an edgeedge with one SDy3Sc tetrahedra, and edges with four equivalent SDy2Sc3 trigonal bipyramids.
DOI: 10.17188/1652507
title: Materials Data on Eu(BiSe2)2 by Materials Project

description: Eu(BiSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.19–3.67 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Bi–Se bond distances ranging from 2.86–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Bi–Se bond distances ranging from 2.95–3.00 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Eu2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeEu2Bi3 square pyramids. In the second Se2- site, Se2- is bonded to two equivalent Eu2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeEu2Bi3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to two equivalent Eu2+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeEu2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Bi3+ atoms.
DOI: 10.17188/1652508
title: Materials Data on Na3Np(H3O4)2 by Materials Project

description: Na3Np(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na3Np(H3O4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NpO6 octahedra and edges with two equivalent NpO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Np–O bond distances ranging from 1.91–2.37 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 distorted 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 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Np7+, and one H1+ atom.
DOI: 10.17188/1652509
title: Materials Data on Gd5Pb4 by Materials Project

description: Gd5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing GdPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Gd–Pb bond distances ranging from 3.15–3.34 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Gd–Pb bond distances ranging from 3.22–3.93 Å. In the third Gd site, Gd is bonded to six Pb atoms to form a mixture of corner and face-sharing GdPb6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Gd–Pb bond distances ranging from 3.17–3.32 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Gd and one Pb atom. The Pb–Pb bond length is 3.20 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Gd atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Gd and one Pb atom.
DOI: 10.17188/1652510
title: Materials Data on LiSm2RuO6 by Materials Project

description: Sm2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.72 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Sm3+, and one Ru5+ atom to form distorted corner-sharing OLiSm2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ru5+ atom.
DOI: 10.17188/1652511
title: Materials Data on LaV3O9 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: 10.17188/1652512
title: Materials Data on Li5V3CrO8 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: 10.17188/1652513
title: Materials Data on NdTiCdSbO7 by Materials Project

description: NdTiCdSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (1.99 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cd2+ atoms to form corner-sharing ONd2Cd2 tetrahedra.
DOI: 10.17188/1652514
title: Materials Data on ErZrF7 by Materials Project

description: ErZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.17–2.35 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Er3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Er3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Er3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Er3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Er3+ and one Zr4+ atom.
DOI: 10.17188/1652515
title: Materials Data on TbFeNi4 by Materials Project

description: TbNi4Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Tb–Fe bond lengths are 2.85 Å. There are three shorter (2.85 Å) and twelve longer (3.16 Å) Tb–Ni bond lengths. Fe is bonded to three equivalent Tb and nine Ni atoms to form distorted FeTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Fe3Ni6 cuboctahedra, edges with six equivalent FeTb3Ni9 cuboctahedra, faces with two equivalent FeTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.85 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, three equivalent Fe, and six equivalent Ni atoms to form distorted NiTb3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeTb3Ni9 cuboctahedra, corners with twelve equivalent NiTb4Fe2Ni6 cuboctahedra, edges with six equivalent NiTb3Fe3Ni6 cuboctahedra, faces with three equivalent FeTb3Ni9 cuboctahedra, and faces with twenty NiTb3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded to four equivalent Tb, two equivalent Fe, and six Ni atoms to form NiTb4Fe2Ni6 cuboctahedra that share corners with four equivalent FeTb3Ni9 cuboctahedra, corners with twenty NiTb3Fe3Ni6 cuboctahedra, edges with ten equivalent NiTb4Fe2Ni6 cuboctahedra, faces with six equivalent FeTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.
DOI: 10.17188/1652516
title: Materials Data on Zn5CoN4 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: 10.17188/1652518
title: Materials Data on Ti2MnO4 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: 10.17188/1652519
title: Materials Data on TmHfF7 by Materials Project

description: TmHfF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.15–2.33 Å. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Hf–F bond distances ranging from 1.99–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Tm3+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Tm3+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Tm3+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Hf4+ atom.