cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655847
title: Materials Data on Tb3Co6Sn5 by Materials Project

description: Tb3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted TbCo4Sn8 cuboctahedra that share edges with two equivalent SnTb4Co8 cuboctahedra and faces with two equivalent TbCo4Sn8 cuboctahedra. All Tb–Co bond lengths are 2.95 Å. All Tb–Sn bond lengths are 3.43 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.94 Å) and four longer (3.21 Å) Tb–Co bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Tb, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.55 Å. There are two shorter (2.58 Å) and two longer (2.87 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Tb, three Co, and four Sn atoms. The Co–Co bond length is 2.64 Å. There are a spread of Co–Sn bond distances ranging from 2.55–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Tb, four Co, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded to four equivalent Tb and eight Co atoms to form SnTb4Co8 cuboctahedra that share edges with two equivalent TbCo4Sn8 cuboctahedra and faces with two equivalent SnTb4Co8 cuboctahedra.
DOI: 10.17188/1655848
title: Materials Data on KMnN2 by Materials Project

description: KMnN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten N2- atoms. There are a spread of K–N bond distances ranging from 2.99–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N2- atoms. There are a spread of K–N bond distances ranging from 2.92–3.35 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four N2- atoms to form corner-sharing MnN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Mn–N bond length. In the second Mn3+ site, Mn3+ is bonded to four N2- atoms to form corner-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.74–1.76 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Mn3+ atoms. In the second N2- site, N2- is bonded in a distorted linear geometry to five K1+ and two Mn3+ atoms. In the third N2- site, N2- is bonded in a distorted linear geometry to five K1+ and two Mn3+ atoms. In the fourth N2- site, N2- is bonded in a linear geometry to four K1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1655849
title: Materials Data on MgCdHg2 by Materials Project

description: MgHg2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgHg2Cd ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.36 Å. Hg is bonded in a linear geometry to one Mg and one Cd atom. The Hg–Cd bond length is 3.40 Å. Cd is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1655851
title: Materials Data on CaFe2Cu3(SbO6)2 by Materials Project

description: CaCu3Fe2Sb2O12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent FeO6 octahedra and faces with four equivalent SbO6 octahedra. All Ca–O bond lengths are 2.67 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Fe–O bond lengths are 2.04 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe3+, one Cu2+, and one Sb5+ atom.
DOI: 10.17188/1655852
title: Materials Data on Na(SrAs)4 by Materials Project

description: Na(SrAs)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five As+2.25- atoms to form NaAs5 square pyramids that share corners with six equivalent SrAs7 pentagonal bipyramids, corners with two equivalent NaAs5 square pyramids, and faces with four equivalent SrAs7 pentagonal bipyramids. There are a spread of Na–As bond distances ranging from 2.99–3.41 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.25- atoms. There are a spread of Sr–As bond distances ranging from 3.07–3.29 Å. In the second Sr2+ site, Sr2+ is bonded to seven As+2.25- atoms to form distorted SrAs7 pentagonal bipyramids that share corners with six equivalent SrAs7 pentagonal bipyramids, corners with three equivalent NaAs5 square pyramids, edges with two equivalent SrAs7 pentagonal bipyramids, faces with three equivalent SrAs7 pentagonal bipyramids, and faces with two equivalent NaAs5 square pyramids. There are a spread of Sr–As bond distances ranging from 3.18–3.47 Å. There are three inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded in a 9-coordinate geometry to two equivalent Na1+, six Sr2+, and one As+2.25- atom. The As–As bond length is 2.54 Å. In the second As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to one Na1+, six Sr2+, and one As+2.25- atom. In the third As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to one Na1+ and seven Sr2+ atoms.
DOI: 10.17188/1655853
title: Materials Data on TbCdNi4 by Materials Project

description: TbNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Tb–Ni bond lengths are 2.92 Å. All Tb–Cd bond lengths are 3.05 Å. Ni is bonded to three equivalent Tb, six equivalent Ni, and three equivalent Cd atoms to form a mixture of corner, edge, and face-sharing NiTb3Cd3Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.51 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.91 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Ni atoms.
DOI: 10.17188/1655854
title: Materials Data on Sr3Nb5O15 by Materials Project

description: Sr3Nb5O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.80 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.91 Å. There are two inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms.
DOI: 10.17188/1655855
title: Materials Data on Ba4PrY(Cu3O7)2 by Materials Project

description: Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Y–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1655856
title: Materials Data on LiV2(CO4)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: 10.17188/1655857
title: Materials Data on LaCdPd by Materials Project

description: LaPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.15 Å) and one longer (3.20 Å) La–Pd bond lengths. There are two shorter (3.39 Å) and four longer (3.48 Å) La–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cd atoms. All Pd–Cd bond lengths are 3.00 Å. Cd is bonded in a 4-coordinate geometry to six equivalent La and four Pd atoms.
DOI: 10.17188/1655858
title: Materials Data on Li2VH2OF5 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: 10.17188/1655859
title: Materials Data on Pr3Au by Materials Project

description: Pr3Au is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Au atoms to form a mixture of distorted edge and corner-sharing PrAu4 cuboctahedra. All Pr–Au bond lengths are 3.54 Å. In the second Pr site, Pr is bonded in a square co-planar geometry to four equivalent Au atoms. All Pr–Au bond lengths are 3.35 Å. Au is bonded to twelve Pr atoms to form a mixture of edge, corner, and face-sharing AuPr12 cuboctahedra.
DOI: 10.17188/1655860
title: Materials Data on Cs2AuI by Materials Project

description: Cs2AuI crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2AuI ribbons oriented in the (0, 1, 0) direction. Cs1+ is bonded in a linear geometry to one Au1- and one I1- atom. The Cs–Au bond length is 3.35 Å. The Cs–I bond length is 3.59 Å. Au1- is bonded in a linear geometry to two equivalent Cs1+ atoms. I1- is bonded in a linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1655861
title: Materials Data on Ta10SeS3 by Materials Project

description: Ta10SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta10SeS3 sheet oriented in the (0, 0, 1) direction. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to one Se and four equivalent S atoms. The Ta–Se bond length is 3.21 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.66 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to four equivalent Ta and one Se atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.92 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.87 Å. The Ta–S bond length is 2.68 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.72 Å. In the ninth Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. In the tenth Ta site, Ta is bonded in a body-centered cubic geometry to eight Ta atoms. Se is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the third S site, S is bonded in a 5-coordinate geometry to five Ta atoms.
DOI: 10.17188/1655863
title: Materials Data on HfSc by Materials Project

description: ScHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Hf atoms to form ScHf6Sc6 cuboctahedra that share corners with eighteen equivalent ScHf6Sc6 cuboctahedra, edges with six equivalent ScHf6Sc6 cuboctahedra, edges with twelve equivalent HfHf6Sc6 cuboctahedra, faces with eight equivalent ScHf6Sc6 cuboctahedra, and faces with twelve equivalent HfHf6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.24 Å. All Sc–Hf bond lengths are 3.17 Å. Hf is bonded to six equivalent Sc and six equivalent Hf atoms to form HfHf6Sc6 cuboctahedra that share corners with eighteen equivalent HfHf6Sc6 cuboctahedra, edges with six equivalent HfHf6Sc6 cuboctahedra, edges with twelve equivalent ScHf6Sc6 cuboctahedra, faces with eight equivalent HfHf6Sc6 cuboctahedra, and faces with twelve equivalent ScHf6Sc6 cuboctahedra. All Hf–Hf bond lengths are 3.24 Å.
DOI: 10.17188/1655864
title: Materials Data on Li4MgNi3O8 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: 10.6084/m9.figshare.13102208
title: Judges' scores in hip-hop dance

description: This is scores of judges when judges observed humanoid animations, stick figure animations, and video of hip-hop dance performance.
DOI: 10.6084/m9.figshare.13102208.v1
title: Judges' scores in hip-hop dance

description: This is scores of judges when judges observed humanoid animations, stick figure animations, and video of hip-hop dance performance.
DOI: 10.17188/1655865
title: Materials Data on MgZrPt2 by Materials Project

description: MgZrPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Mg–Pt bond lengths are 2.85 Å. Zr2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Zr–Pt bond lengths are 2.85 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Mg2+ and four equivalent Zr2+ atoms.
DOI: 10.17188/1655866
title: Materials Data on Fe4SiO9 by Materials Project

description: Fe4SiO9 crystallizes in the trigonal P3_1 space group. The structure is two-dimensional and consists of three Fe4SiO9 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.83 Å) and one longer (1.99 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is three shorter (1.62 Å) and one longer (1.70 Å) Si–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Si atom. In the sixth O site, O is bonded in a distorted trigonal pyramidal geometry to four Fe atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms.
DOI: 10.17188/1655867
title: Materials Data on Li8(NiO2)11 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: 10.17188/1655868
title: Materials Data on YbSbO4 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: 10.17188/1655870
title: Materials Data on Zn3Cd3(TeO6)2 by Materials Project

description: Cd3Te2Zn3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.59 Å) Cd–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Zn–O bond lengths are 1.95 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Zn2+, and one Te6+ atom.
DOI: 10.17188/1655871
title: Materials Data on Li2V2Cu(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655872
title: Materials Data on Li3Fe4(BO3)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: 10.17188/1655873
title: Materials Data on ZnO 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