cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710338
title: Materials Data on Na8Y3(SiO3)12 by Materials Project

description: Na8Y3(SiO3)12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.49 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the third Na site, Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.43 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two NaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Na and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Y and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Y, and one Si atom.
DOI: 10.17188/1710339
title: Materials Data on U3Sb4Pt3 by Materials Project

description: U3Sb4Pt3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to four equivalent Pt2- and eight equivalent Sb3- atoms. All U–Pt bond lengths are 2.99 Å. There are four shorter (3.32 Å) and four longer (3.44 Å) U–Sb bond lengths. Pt2- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Sb3- atoms. All Pt–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent U6+ and three equivalent Pt2- atoms.
DOI: 10.17188/1710340
title: Materials Data on TbSb3 by Materials Project

description: TbSb2Sb crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two antimony molecules and one TbSb2 sheet oriented in the (0, 0, 1) direction. In the TbSb2 sheet, Tb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb1- atoms. All Tb–Sb bond lengths are 3.00 Å. Sb1- is bonded in a distorted linear geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1710341
title: Materials Data on Zr2Cu by Materials Project

description: Zr2Cu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.78–3.12 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu atoms. There are two shorter (2.70 Å) and one longer (3.08 Å) Zr–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to eight Zr and one Cu atom. The Cu–Cu bond length is 2.50 Å.
DOI: 10.17188/1710342
title: Materials Data on Li4Fe2O5 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: 10.17188/1710343
title: Materials Data on Li4TiCo5O12 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: 10.17188/1710345
title: Materials Data on ZrGeMo by Materials Project

description: ZrMoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to four equivalent Mo and five equivalent Ge atoms. There are two shorter (3.06 Å) and two longer (3.15 Å) Zr–Mo bond lengths. There are a spread of Zr–Ge bond distances ranging from 2.79–2.95 Å. Mo is bonded in a 12-coordinate geometry to four equivalent Zr, two equivalent Mo, and four equivalent Ge atoms. Both Mo–Mo bond lengths are 2.74 Å. There are a spread of Mo–Ge bond distances ranging from 2.59–2.74 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Mo atoms.
DOI: 10.17188/1710346
title: Materials Data on LiCoSiO4 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: 10.17188/1710347
title: Materials Data on K2AgAuBr6 by Materials Project

description: K2AuAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All K–Br bond lengths are 3.83 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.69 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.73 Å. Br1- is bonded to four equivalent K1+, one Au3+, and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1710348
title: Materials Data on Y3(GaNi3)2 by Materials Project

description: Y3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.79 Å) and four longer (3.02 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.57 Å) and two longer (2.92 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.48 Å. Ga is bonded to six equivalent Y and six equivalent Ni atoms to form a mixture of face and corner-sharing GaY6Ni6 cuboctahedra.
DOI: 10.17188/1710350
title: Materials Data on K3IrF6 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: 10.17188/1710351
title: Materials Data on La5Rh4 by Materials Project

description: La5Rh4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of La–Rh bond distances ranging from 2.92–3.12 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of La–Rh bond distances ranging from 2.97–3.41 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of La–Rh bond distances ranging from 2.75–3.41 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to eight La and one Rh atom. The Rh–Rh bond length is 2.83 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight La atoms. In the third Rh site, Rh is bonded in a 9-coordinate geometry to eight La and one Rh atom.
DOI: 10.17188/1710352
title: Materials Data on Ca2SiS4 by Materials Project

description: Ca2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ca–S bond distances ranging from 2.78–2.89 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ca–S bond distances ranging from 2.81–2.89 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing SCa3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1710353
title: Materials Data on Ba3CaLa2(Cu3O7)2 by Materials Project

description: Ba3CaLa2(Cu3O7)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three 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 2.77–3.21 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 2.77–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.91 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.53 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.66–2.77 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.59 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.17 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1710355
title: Materials Data on Sr2NbGaO6 by Materials Project

description: Sr2GaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent GaO6 octahedra. All Sr–O bond lengths are 2.83 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Ga3+ atom.
DOI: 10.5281/zenodo.4485704
title: The Altotiberina Low-angle normal fault and Gubbio fault in seismic cluster of 2014-2015 period.

description: Seismology data fron INGV and ISC catalogue.
description: Balocchi P., Riga G. (2017); Considerations on the seismotectonics and seismogenesis of the Tiberina-Gubbio Valley extensional system (central Italy). Atti Soc. Nat. Mat. di Modena, 148, pp. 64-82.
DOI: 10.17188/1710356
title: Materials Data on Li2InGe by Materials Project

description: Li2InGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2InGe ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one In and one Ge atom. The Li–In bond length is 2.91 Å. The Li–Ge bond length is 2.57 Å. In is bonded in a linear geometry to two equivalent Li atoms. Ge is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.5281/zenodo.4485703
title: The Altotiberina Low-angle normal fault and Gubbio fault in seismic cluster of 2014-2015 period.

description: Seismology data fron INGV and ISC catalogue.
description: Balocchi P., Riga G. (2017); Considerations on the seismotectonics and seismogenesis of the Tiberina-Gubbio Valley extensional system (central Italy). Atti Soc. Nat. Mat. di Modena, 148, pp. 64-82.
DOI: 10.17188/1710357
title: Materials Data on Yb2Nd3(GaO4)3 by Materials Project

description: Yb2Nd3(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Yb–O bond lengths are 2.28 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.52 Å) Nd–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 4-coordinate geometry to one Yb3+, two equivalent Nd3+, and one Ga3+ atom.
DOI: 10.17188/1710358
title: Materials Data on Li2Fe2(SO4)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: 10.17188/1710359
title: Materials Data on Nb2Fe by Materials Project

description: Nb2Fe is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing NbNb6Fe6 cuboctahedra. All Nb–Nb bond lengths are 2.63 Å. All Nb–Fe bond lengths are 3.09 Å. Fe is bonded in a 12-coordinate geometry to twelve equivalent Nb and four equivalent Fe atoms. All Fe–Fe bond lengths are 3.23 Å.
DOI: 10.17188/1710360
title: Materials Data on Pr(InCu)6 by Materials Project

description: PrCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.55 Å) and eight longer (3.57 Å) Pr–Cu bond lengths. There are a spread of Pr–In bond distances ranging from 3.13–3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Pr, four Cu, and six In atoms to form a mixture of distorted edge, face, and corner-sharing CuPr2In6Cu4 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are two shorter (2.76 Å) and four longer (2.84 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to two equivalent Pr, four equivalent Cu, and six In atoms to form a mixture of distorted edge, face, and corner-sharing CuPr2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.80–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Pr, six Cu, and one In atom. The In–In bond length is 2.97 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Pr and six Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Pr and six Cu atoms.
DOI: 10.17188/1710361
title: Materials Data on K2CuTeO7 by Materials Project

description: K2CuTeO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.30 Å. Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Cu, and one Te atom. In the second O site, O is bonded in a distorted L-shaped geometry to two K, one Cu, and one Te atom. In the third O site, O is bonded in a 2-coordinate geometry to three K, one Cu, and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one Te atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a 4-coordinate geometry to four K atoms.
DOI: 10.17188/1710363
title: Materials Data on Nb8N5 by Materials Project

description: Nb8N5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. All Nb–N bond lengths are 2.19 Å. In the second Nb site, Nb is bonded to five N atoms to form corner-sharing NbN5 square pyramids. There are four shorter (2.19 Å) and one longer (2.21 Å) Nb–N bond lengths. In the third Nb site, Nb is bonded in a linear geometry to two equivalent N atoms. Both Nb–N bond lengths are 2.20 Å. In the fourth Nb site, Nb is bonded in a square co-planar geometry to four N atoms. All Nb–N bond lengths are 2.19 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1710364
title: Materials Data on Ho6Ni2Sn by Materials Project

description: Ho6Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two Ni and two Sn atoms. There are one shorter (2.75 Å) and one longer (3.21 Å) Ho–Ni bond lengths. There are one shorter (3.05 Å) and one longer (3.34 Å) Ho–Sn bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.69 Å) and two longer (2.87 Å) Ho–Ni bond lengths. The Ho–Sn bond length is 3.40 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (2.89 Å) and one longer (3.19 Å) Ho–Ni bond lengths. There are one shorter (3.27 Å) and one longer (3.59 Å) Ho–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ho atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Ho and one Ni atom. The Ni–Ni bond length is 2.48 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ho atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ho atoms.
DOI: 10.17188/1710365
title: Materials Data on Al2W5O16 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