cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679226
title: Materials Data on CsTi2(OF)3 by Materials Project

description: CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (3.04 Å) and two longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to four O2- and two equivalent F1- atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two shorter (3.21 Å) and two longer (3.47 Å) Cs–O bond lengths. Both Cs–F bond lengths are 3.06 Å. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with three equivalent CsO4F2 octahedra and corners with six equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There is one shorter (1.84 Å) and two longer (1.89 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. The F–Cs bond length is 3.06 Å. Both F–Ti bond lengths are 2.02 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1679227
title: Materials Data on Hf2Co by Materials Project

description: Hf2Co crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Hf–Co bond lengths are 2.71 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Co atoms. There are two shorter (2.63 Å) and two longer (3.07 Å) Hf–Co bond lengths. Co is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1679228
title: Materials Data on Li5Fe4(PO4)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: 10.17188/1679229
title: Materials Data on GaCuS2 by Materials Project

description: CuGaS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent GaS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one GaS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. Ga3+ is bonded to six S2- atoms to form distorted GaS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent GaS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.43 Å) and three longer (2.70 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SGa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Ga3+ atoms.
DOI: 10.17188/1679230
title: Materials Data on Li3TiNi3O8 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: 10.17188/1679231
title: Materials Data on Ce5GeBi2 by Materials Project

description: Ce5GeBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Bi atoms. There are one shorter (3.02 Å) and one longer (3.17 Å) Ce–Ge bond lengths. There are a spread of Ce–Bi bond distances ranging from 3.43–3.48 Å. In the second Ce site, Ce is bonded to one Ge and four equivalent Bi atoms to form a mixture of distorted corner and edge-sharing CeGeBi4 square pyramids. The Ce–Ge bond length is 3.13 Å. There are two shorter (3.27 Å) and two longer (3.29 Å) Ce–Bi bond lengths. In the third Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Ge and four equivalent Bi atoms. There are one shorter (3.08 Å) and one longer (3.58 Å) Ce–Ge bond lengths. There are two shorter (3.27 Å) and two longer (3.30 Å) Ce–Bi bond lengths. In the fourth Ce site, Ce is bonded to one Ge and four equivalent Bi atoms to form a mixture of distorted corner and edge-sharing CeGeBi4 trigonal bipyramids. The Ce–Ge bond length is 3.00 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Ce–Bi bond lengths. Ge is bonded in a 8-coordinate geometry to eight Ce atoms. Bi is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1679233
title: Materials Data on TmCrB4 by Materials Project

description: TmCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.58–2.72 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.32 Å. There are a spread of Cr–B bond distances ranging from 2.23–2.30 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Cr3+, and three B+1.50- atoms.
DOI: 10.17188/1679234
title: Materials Data on Ce2Ge6Au by Materials Project

description: Ce2AuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.08–3.18 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Au and ten Ge atoms. All Ce–Au bond lengths are 3.23 Å. There are a spread of Ce–Ge bond distances ranging from 3.22–3.51 Å. Au is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.60 Å) Au–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Au, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.97 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. All Ge–Ge bond lengths are 2.97 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Au, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Au, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms.
DOI: 10.17188/1679235
title: Materials Data on Na2InNiF7 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: 10.17188/1679236
title: Materials Data on CaMnSiHO5 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: 10.17188/1679237
title: Materials Data on SmGa4Ni by Materials Project

description: SmNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Sm–Ni bond lengths are 3.22 Å. There are a spread of Sm–Ga bond distances ranging from 2.93–3.34 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.53 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Sm and six Ga atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Sm, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 3.02 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Sm, three equivalent Ni, and six Ga atoms. There are one shorter (2.59 Å) and two longer (2.95 Å) Ga–Ga bond lengths.
DOI: 10.17188/1679238
title: Materials Data on BaReH7 by Materials Project

description: BaReH7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to ten H+0.71- atoms. There are a spread of Ba–H bond distances ranging from 2.67–2.89 Å. Re3+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Re–H bond distances ranging from 1.67–2.13 Å. There are five inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.71- site, H+0.71- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the fourth H+0.71- site, H+0.71- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two equivalent Re3+ atoms. In the fifth H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom.
DOI: 10.17188/1679239
title: Materials Data on MgV2O6 by Materials Project

description: MgV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.05 Å) and four longer (2.22 Å) Mg–O bond lengths. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms.
DOI: 10.17188/1679240
title: Materials Data on Mg16Al12Cd by Materials Project

description: Mg16CdAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Cd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. The Mg–Cd bond length is 3.56 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.16 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Cd, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Cd bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.23 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Cd, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.16 Å. Cd is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms. All Cd–Al bond lengths are 3.10 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Cd, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1679241
title: Materials Data on GaFeO3 by Materials Project

description: GaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Fe–O bond lengths are 2.68 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a linear geometry to four equivalent Fe3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1679242
title: Materials Data on Cs2PtC4(IN2)2 by Materials Project

description: Cs2PtC4(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six N3- and three equivalent I1- atoms. There are a spread of Cs–N bond distances ranging from 3.31–3.65 Å. There are a spread of Cs–I bond distances ranging from 4.14–4.21 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent I1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–I bond lengths are 2.73 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C+3.50+ atom. I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pt2- atom.
DOI: 10.17188/1679244
title: Materials Data on CrMo by Materials Project

description: Cr(Mo) crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Cr(Mo) sheets oriented in the (0, 1, 0) direction. Mo is bonded in a 4-coordinate geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.60 Å. Cr is bonded in a 4-coordinate geometry to four equivalent Mo atoms.
DOI: 10.17188/1679246
title: Materials Data on Li2TiV3O8 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: 10.17188/1679247
title: Materials Data on TbH2C2SNO9 by Materials Project

description: (TbC2H2SO9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one TbC2H2SO9 framework. In the TbC2H2SO9 framework, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.54 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.22 Å. 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 0.97 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom.
DOI: 10.17188/1679249
title: Materials Data on FePHC4(OF)3 by Materials Project

description: Fe(CO)3CPHF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four trifluoromethylphosphine molecules and four Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C site, C is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C site, C is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C site, C is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1679250
title: Materials Data on AgAu by Materials Project

description: AuAg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Au1- is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AuAg6Au6 cuboctahedra that share corners with eighteen equivalent AuAg6Au6 cuboctahedra, edges with six equivalent AuAg6Au6 cuboctahedra, edges with twelve equivalent AgAg6Au6 cuboctahedra, faces with eight equivalent AuAg6Au6 cuboctahedra, and faces with twelve equivalent AgAg6Au6 cuboctahedra. All Au–Au bond lengths are 2.94 Å. All Au–Ag bond lengths are 2.95 Å. Ag1+ is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with eighteen equivalent AgAg6Au6 cuboctahedra, edges with six equivalent AgAg6Au6 cuboctahedra, edges with twelve equivalent AuAg6Au6 cuboctahedra, faces with eight equivalent AgAg6Au6 cuboctahedra, and faces with twelve equivalent AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å.
DOI: 10.17188/1679251
title: Materials Data on LuCoO3 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: 10.17188/1679252
title: Materials Data on AlSbO3 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: 10.17188/1679253
title: Materials Data on HgH3IO6 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: 10.17188/1679254
title: Materials Data on Nd4Co by Materials Project

description: Nd4Co is Iron carbide-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four Nd4Co clusters. Nd is bonded in a single-bond geometry to one Co atom. The Nd–Co bond length is 2.55 Å. Co is bonded in a tetrahedral geometry to four equivalent Nd atoms.