cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683579
title: Materials Data on HoErMg2 by Materials Project

description: Mg2ErHo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ho atoms. All Mg–Er bond lengths are 3.26 Å. All Mg–Ho bond lengths are 3.26 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ho is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1683580
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with nine MgMg5Zn7 cuboctahedra, corners with nine equivalent ZnMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg7Zn5 cuboctahedra, edges with ten MgMg5Zn7 cuboctahedra, faces with nine MgMg5Zn7 cuboctahedra, and faces with eleven ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.06 Å. In the second Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with eighteen equivalent ZnMg7Zn5 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with fourteen MgMg5Zn7 cuboctahedra, faces with ten MgMg5Zn7 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Zn bond distances ranging from 2.82–3.03 Å. In the third Mg site, Mg is bonded to five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with nine equivalent MgMg5Zn7 cuboctahedra, corners with nine equivalent ZnMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg7Zn5 cuboctahedra, edges with ten MgMg5Zn7 cuboctahedra, faces with nine MgMg5Zn7 cuboctahedra, and faces with eleven ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.89–3.06 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with eighteen MgMg5Zn7 cuboctahedra, edges with four equivalent MgMg4Zn8 cuboctahedra, edges with fourteen ZnMg8Zn4 cuboctahedra, faces with ten MgMg5Zn7 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.91 Å. In the second Zn site, Zn is bonded to seven Mg and five Zn atoms to form distorted ZnMg7Zn5 cuboctahedra that share corners with nine equivalent MgMg4Zn8 cuboctahedra, corners with nine equivalent ZnMg7Zn5 cuboctahedra, edges with eight equivalent MgMg5Zn7 cuboctahedra, edges with ten ZnMg8Zn4 cuboctahedra, faces with nine ZnMg8Zn4 cuboctahedra, and faces with eleven MgMg5Zn7 cuboctahedra. There are one shorter (2.80 Å) and two longer (3.03 Å) Zn–Zn bond lengths.
DOI: 10.17188/1683581
title: Materials Data on SmPa by Materials Project

description: PaSm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Sm atoms to form PaSm6Pa6 cuboctahedra that share corners with eighteen equivalent PaSm6Pa6 cuboctahedra, edges with six equivalent PaSm6Pa6 cuboctahedra, edges with twelve equivalent SmSm6Pa6 cuboctahedra, faces with eight equivalent PaSm6Pa6 cuboctahedra, and faces with twelve equivalent SmSm6Pa6 cuboctahedra. All Pa–Pa bond lengths are 3.31 Å. All Pa–Sm bond lengths are 3.53 Å. Sm is bonded to six equivalent Pa and six equivalent Sm atoms to form SmSm6Pa6 cuboctahedra that share corners with eighteen equivalent SmSm6Pa6 cuboctahedra, edges with six equivalent SmSm6Pa6 cuboctahedra, edges with twelve equivalent PaSm6Pa6 cuboctahedra, faces with eight equivalent SmSm6Pa6 cuboctahedra, and faces with twelve equivalent PaSm6Pa6 cuboctahedra. All Sm–Sm bond lengths are 3.31 Å.
DOI: 10.17188/1683582
title: Materials Data on FeCu3S8 by Materials Project

description: FeCu3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Fe–S bond lengths are 2.30 Å. Cu+1.67+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.40–2.47 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Fe3+, two equivalent Cu+1.67+, and one S1- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.09 Å. In the second S1- site, S1- is bonded to three equivalent Cu+1.67+ and one S1- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.02 Å.
DOI: 10.17188/1683585
title: Materials Data on Zr2U by Materials Project

description: UZr2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to two equivalent U and nine Zr atoms. Both U–U bond lengths are 3.04 Å. There are three shorter (2.94 Å) and six longer (3.31 Å) U–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to six equivalent U and eight Zr atoms. There are two shorter (3.04 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded in a 5-coordinate geometry to three equivalent U and eight Zr atoms. Both Zr–Zr bond lengths are 3.04 Å.
DOI: 10.17188/1683586
title: Materials Data on CaMgCd2 by Materials Project

description: CaMgCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.16 Å. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.16 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Mg atoms.
DOI: 10.17188/1683587
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are two shorter (2.00 Å) and four longer (2.20 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.05 Å) and two longer (2.08 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are four shorter (1.91 Å) and two longer (2.16 Å) Co–O bond lengths. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.90–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683588
title: Materials Data on ScFeO3 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: 10.17188/1683589
title: Materials Data on HfGeIr by Materials Project

description: HfIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Hf–Ir bond distances ranging from 3.00–3.07 Å. There are three shorter (2.82 Å) and two longer (2.86 Å) Hf–Ge bond lengths. Ir is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Ge atoms. There are three shorter (2.50 Å) and one longer (2.56 Å) Ir–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ir atoms.
DOI: 10.17188/1683591
title: Materials Data on Li2CuN 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: 10.17188/1683592
title: Materials Data on Co4H by Materials Project

description: Co4H crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent H atoms. All Co–Co bond lengths are 2.47 Å. All Co–H bond lengths are 1.83 Å. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with three equivalent HCo6 octahedra, edges with twelve equivalent CoCo12 cuboctahedra, edges with three equivalent HCo6 octahedra, and faces with twelve equivalent CoCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (2.47 Å) and six longer (2.53 Å) Co–Co bond lengths. H is bonded to six equivalent Co atoms to form HCo6 octahedra that share corners with six equivalent CoCo12 cuboctahedra, edges with six equivalent CoCo12 cuboctahedra, and edges with six equivalent HCo6 octahedra.
DOI: 10.17188/1683593
title: Materials Data on Li4Mn3Ni3(WO8)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: 10.17188/1683594
title: Materials Data on LiMnB2O5 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: 10.17188/1683595
title: Materials Data on Tm2MgSe4 by Materials Project

description: MgTm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four TmSe6 octahedra, edges with four TmSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–Se bond distances ranging from 2.72–2.78 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TmSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–Se bond distances ranging from 2.80–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TmSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–Se bond distances ranging from 2.75–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing SeTm2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Tm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Tm3+ atoms to form SeTm3Mg2 square pyramids that share corners with two equivalent SeTm2Mg3 square pyramids and edges with five SeTm3Mg2 square pyramids.
DOI: 10.17188/1683597
title: Materials Data on Nd4In21Pd10 by Materials Project

description: Nd4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.39 Å) and two longer (3.47 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.23–3.62 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.36 Å) and two longer (3.45 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.20–3.89 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.91 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.89 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Nd and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–3.30 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.89 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to one Nd and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Nd and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Nd, five Pd, and one In atom. The In–In bond length is 3.25 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to three Nd and four Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Nd and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Nd and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Nd and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Nd, four Pd, and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Nd, four Pd, and five In atoms. Both In–In bond lengths are 3.26 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Pd atoms.
DOI: 10.17188/1683598
title: Materials Data on Cs2KRb by Materials Project

description: Cs2RbK crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2RbK ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Rb and one K atom. The Cs–Rb bond length is 4.79 Å. The Cs–K bond length is 4.78 Å. Rb is bonded in a linear geometry to two equivalent Cs atoms. K is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1683599
title: Materials Data on Er6IrI10 by Materials Project

description: Er6IrI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Ir bond length is 2.67 Å. There are a spread of Er–I bond distances ranging from 3.02–3.32 Å. In the second Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Er–Ir bond length is 2.72 Å. There are a spread of Er–I bond distances ranging from 3.00–3.31 Å. In the third Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Ir bond length is 2.67 Å. There are a spread of Er–I bond distances ranging from 3.09–3.31 Å. Ir is bonded in an octahedral geometry to six Er atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Er atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to two Er atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Er atoms.
DOI: 10.17188/1683600
title: Materials Data on CaCr2O4 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: 10.17188/1683601
title: Materials Data on NdAlNi4 by Materials Project

description: NdNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.97 Å) and twelve longer (3.22 Å) Nd–Ni bond lengths. All Nd–Al bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nd, six equivalent Ni, and three equivalent Al atoms to form NiNd3Al3Ni6 cuboctahedra that share corners with nine equivalent AlNd3Ni9 cuboctahedra, corners with twelve equivalent NiNd4Al2Ni6 cuboctahedra, edges with six equivalent NiNd3Al3Ni6 cuboctahedra, faces with three equivalent AlNd3Ni9 cuboctahedra, and faces with twenty NiNd3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Al bond lengths are 2.97 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Al atoms to form distorted NiNd4Al2Ni6 cuboctahedra that share corners with four equivalent AlNd3Ni9 cuboctahedra, corners with twenty NiNd3Al3Ni6 cuboctahedra, edges with ten equivalent NiNd4Al2Ni6 cuboctahedra, faces with six equivalent AlNd3Ni9 cuboctahedra, and faces with sixteen NiNd3Al3Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.45 Å. Al is bonded to three equivalent Nd and nine Ni atoms to form distorted AlNd3Ni9 cuboctahedra that share corners with twenty-one NiNd3Al3Ni6 cuboctahedra, edges with six equivalent AlNd3Ni9 cuboctahedra, faces with two equivalent AlNd3Ni9 cuboctahedra, and faces with twenty-one NiNd3Al3Ni6 cuboctahedra.
DOI: 10.17188/1683602
title: Materials Data on LiPr2Ga by Materials Project

description: LiPr2Ga 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 Pr atoms. All Li–Pr bond lengths are 3.26 Å. Pr is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Pr–Ga bond lengths are 3.26 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1683603
title: Materials Data on Mn2O3F 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: 10.17188/1683605
title: Materials Data on Li3NbV2O6 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