cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681446
title: Materials Data on Pr2AlGe6 by Materials Project

description: Pr2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.39 Å) and one longer (3.41 Å) Pr–Al bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.16–3.41 Å. Al is bonded in a 5-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.56–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Pr, one Al, and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Pr and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1681448
title: Materials Data on ZrTiAu2 by Materials Project

description: ZrTiAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTiAu2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.69 Å. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.61 Å. Au is bonded in a linear geometry to one Zr and one Ti atom.
DOI: 10.17188/1681449
title: Materials Data on Yb2Te3 by Materials Project

description: Yb2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Te bond distances ranging from 3.11–3.19 Å. In the second Yb3+ site, Yb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Te bond distances ranging from 3.10–3.17 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Yb3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Yb3+ atoms.
DOI: 10.17188/1681450
title: Materials Data on LiCa3OsO6 by Materials Project

description: LiCa3OsO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share faces with two equivalent OsO6 octahedra. All Li–O bond lengths are 2.24 Å. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share faces with two equivalent LiO6 pentagonal pyramids. All Os–O bond lengths are 1.99 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one Os5+ atom.
DOI: 10.17188/1681451
title: Materials Data on Pr5SiGe2 by Materials Project

description: Pr5Ge2Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Ge and two equivalent Si atoms. There are a spread of Pr–Ge bond distances ranging from 3.22–3.24 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Ge and two equivalent Si atoms. There are one shorter (3.07 Å) and two longer (3.62 Å) Pr–Ge bond lengths. There are one shorter (3.04 Å) and one longer (3.22 Å) Pr–Si bond lengths. In the third Pr site, Pr is bonded in a 5-coordinate geometry to three Ge and two equivalent Si atoms. There are one shorter (3.24 Å) and two longer (3.63 Å) Pr–Ge bond lengths. Both Pr–Si bond lengths are 3.06 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ge and two equivalent Si atoms. There are a spread of Pr–Ge bond distances ranging from 3.05–3.22 Å. Both Pr–Si bond lengths are 3.62 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.06–3.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Pr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Pr atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Pr atoms. Si is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1681452
title: Materials Data on CsCoW(OF)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: 10.17188/1681453
title: Materials Data on Sr3CaO4 by Materials Project

description: Sr3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.56 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form OSr4Ca2 octahedra that share corners with six equivalent OSr4Ca2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681456
title: Materials Data on CsSr3 by Materials Project

description: CsSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Sr atoms. There are eight shorter (4.33 Å) and six longer (5.00 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.33 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Sr atoms.
DOI: 10.17188/1681457
title: Materials Data on S3N by Materials Project

description: NS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules and eight NS2 clusters. In each NS2 cluster, N2- is bonded in a bent 150 degrees geometry to two equivalent S+0.67+ atoms. Both N–S bond lengths are 1.62 Å. S+0.67+ is bonded in a single-bond geometry to one N2- atom.
DOI: 10.17188/1681458
title: Materials Data on Sc2InRu by Materials Project

description: Sc2RuIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2RuIn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ru and one In atom. The Sc–Ru bond length is 2.18 Å. The Sc–In bond length is 2.94 Å. Ru is bonded in a linear geometry to two equivalent Sc atoms. In is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1681459
title: Materials Data on Li2Fe(PO4)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: 10.17188/1681461
title: Materials Data on MgSi2 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: 10.17188/1681463
title: Materials Data on CsCd4As3 by Materials Project

description: CsCd4As3 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.94 Å. Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are two shorter (2.75 Å) and two longer (2.91 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Cd2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Cd2+ atoms.
DOI: 10.17188/1681464
title: Materials Data on Li2MnF4 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: 10.17188/1681465
title: Materials Data on CoCuCO5 by Materials Project

description: CoCuCO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–O bond distances ranging from 1.85–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Co4+, two equivalent Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Co4+, two equivalent Cu2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Cu2+ atom.
DOI: 10.17188/1681466
title: Materials Data on Li9(FeO4)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: 10.17188/1681467
title: Materials Data on Li4FeP2O9 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: 10.17188/1681468
title: Materials Data on Co(PO3)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: 10.17188/1681469
title: Materials Data on MgCrInS4 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: 10.17188/1681470
title: Materials Data on LiP4WO13 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: 10.17188/1681471
title: Materials Data on CuH4C2S2(NO)2 by Materials Project

description: CuC2H4S2(NO)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CuC2H4S2(NO)2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Cu–N bond length. Both Cu–S bond lengths are 2.75 Å. There are one shorter (2.24 Å) and one longer (2.36 Å) Cu–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. 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 0.99 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cu2+ and one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two equivalent H1+ atoms.
DOI: 10.17188/1681472
title: Materials Data on LaPr3 by Materials Project

description: Pr3La is alpha La-derived 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 eight Pr and four equivalent La atoms to form PrLa4Pr8 cuboctahedra that share corners with twelve equivalent PrLa4Pr8 cuboctahedra, edges with eight equivalent LaPr12 cuboctahedra, edges with sixteen PrLa4Pr8 cuboctahedra, faces with four equivalent LaPr12 cuboctahedra, and faces with fourteen PrLa4Pr8 cuboctahedra. There are four shorter (3.73 Å) and four longer (3.74 Å) Pr–Pr bond lengths. All Pr–La bond lengths are 3.73 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent La atoms to form PrLa4Pr8 cuboctahedra that share corners with four equivalent PrLa4Pr8 cuboctahedra, corners with eight equivalent LaPr12 cuboctahedra, edges with twenty-four PrLa4Pr8 cuboctahedra, faces with six equivalent LaPr12 cuboctahedra, and faces with twelve PrLa4Pr8 cuboctahedra. All Pr–La bond lengths are 3.74 Å. La is bonded to twelve Pr atoms to form LaPr12 cuboctahedra that share corners with four equivalent LaPr12 cuboctahedra, corners with eight equivalent PrLa4Pr8 cuboctahedra, edges with eight equivalent LaPr12 cuboctahedra, edges with sixteen equivalent PrLa4Pr8 cuboctahedra, faces with four equivalent LaPr12 cuboctahedra, and faces with fourteen PrLa4Pr8 cuboctahedra.
DOI: 10.17188/1681473
title: Materials Data on FeGeN2 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: 10.17188/1681474
title: Materials Data on AlC6 by Materials Project

description: AlC6 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one AlC6 cluster. Al3+ is bonded in an octahedral geometry to six equivalent C+0.50- atoms. All Al–C bond lengths are 2.04 Å. C+0.50- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1681475
title: Materials Data on Ce5(C2Br)3 by Materials Project

description: Ce5(C2Br)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine C2- and one Br1- atom. There are a spread of Ce–C bond distances ranging from 2.41–2.84 Å. The Ce–Br bond length is 3.42 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.43–2.69 Å. Both Ce–Br bond lengths are 3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.42–2.68 Å. There are two shorter (3.05 Å) and one longer (3.10 Å) Ce–Br bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.71 Å. There are two shorter (3.01 Å) and one longer (3.16 Å) Ce–Br bond lengths. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.41–2.68 Å. There are two shorter (3.04 Å) and one longer (3.16 Å) Ce–Br bond lengths. There are six inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.34 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.38 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five Ce3+ and one C2- atom to form distorted CCe5C octahedra that share corners with two equivalent BrCe5 square pyramids and edges with two equivalent CCe5C octahedra. In the sixth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded to five Ce3+ atoms to form distorted BrCe5 square pyramids that share corners with two equivalent CCe5C octahedra and edges with two equivalent BrCe5 square pyramids. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1681476
title: Materials Data on Zr2V3Ge4 by Materials Project

description: Zr2V3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.73–2.87 Å. There are two inequivalent V sites. In the first V site, V is bonded to six Ge atoms to form distorted corner-sharing VGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–Ge bond distances ranging from 2.57–2.68 Å. In the second V site, V is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of V–Ge bond distances ranging from 2.49–2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Zr, six V, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Zr, four V, and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four V atoms.
DOI: 10.17188/1681477
title: Materials Data on Li3Mn2(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: 10.17188/1681478
title: Materials Data on Li3Fe8(BO3)8 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