cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704942
title: Materials Data on VF5 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: 10.17188/1704943
title: Materials Data on TaCr3(AgS4)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: 10.17188/1704944
title: Materials Data on Rb2Ni2(MoO4)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: 10.17188/1704945
title: Materials Data on LiLa4FeO8 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: 10.17188/1704946
title: Materials Data on Cs2TlCl5O by Materials Project

description: Cs2TlOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to one O and nine Cl atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.50–4.11 Å. Tl is bonded in a trigonal bipyramidal geometry to one O and four Cl atoms. The Tl–O bond length is 2.26 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Tl–Cl bond lengths. O is bonded in a distorted water-like geometry to two equivalent Cs, one Tl, and one Cl atom. The O–Cl bond length is 1.70 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the third Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one O atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner and edge-sharing ClCs4Tl square pyramids.
DOI: 10.17188/1704948
title: Materials Data on WO2 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: 10.17188/1704950
title: Materials Data on LaScS3 by Materials Project

description: LaScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.38 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Sc–S bond distances ranging from 2.55–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent La3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SLa2Sc2 trigonal pyramids.
DOI: 10.17188/1704951
title: Materials Data on ErTlO3 by Materials Project

description: ErO3Tl is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one thallium molecule and one ErO3 framework. In the ErO3 framework, Er3+ is bonded to six equivalent O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.20 Å. O2- is bonded in a linear geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1704952
title: Materials Data on ThPdO3 by Materials Project

description: ThPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Th–O bond lengths are 2.86 Å. Pd2+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1704953
title: Materials Data on Sr2NdSmMn4O12 by Materials Project

description: Sr2SmNdMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.10 Å. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.79 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Sm3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Sm3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Sm3+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Sm3+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Sm3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1704954
title: Materials Data on BaSr3(ZrSe3)4 by Materials Project

description: BaSr3(ZrSe3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.83 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.16–3.46 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.46 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.79 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.78 Å. In the fourth Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Sr2+, and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Zr4+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and three Zr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Zr4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the ninth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the tenth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom.
DOI: 10.17188/1704955
title: Materials Data on Ho2MgNi2 by Materials Project

description: MgHo2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.92 Å. Ho is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.84 Å) and four longer (2.88 Å) Ho–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ho, and one Ni atom. The Ni–Ni bond length is 2.42 Å.
DOI: 10.17188/1704956
title: Materials Data on La(Ho2C5)2 by Materials Project

description: La(Ho2C5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of Ho–C bond distances ranging from 2.46–2.75 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of Ho–C bond distances ranging from 2.40–2.72 Å. La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.59–2.83 Å. There are five inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded to three Ho3+, two equivalent La3+, and one C+1.50- atom to form a mixture of distorted corner and edge-sharing CLa2Ho3C octahedra. The corner-sharing octahedra tilt angles range from 0–81°. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Ho3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Ho3+ and one C+1.50- atom. In the fourth C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to four Ho3+, one La3+, and one C+1.50- atom. In the fifth C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Ho3+, two equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.31 Å.
DOI: 10.17188/1704957
title: Materials Data on ErI3O10 by Materials Project

description: ErO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.21–2.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Er, one O, and one I atom. The O–O bond length is 1.43 Å. The O–I bond length is 2.38 Å. In the sixth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.02 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one Er and two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.24 Å) O–I bond lengths. In the eighth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Er, one O, and one I atom. The O–I bond length is 2.33 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.89 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three O atoms.
DOI: 10.17188/1704958
title: Materials Data on BaAl4O7 by Materials Project

description: BaAl4O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.46 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.
DOI: 10.17188/1704959
title: Materials Data on Tm2Pd2O5 by Materials Project

description: Tm2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.54 Å. In the second Tm3+ site, Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share corners with four equivalent TmO12 cuboctahedra, faces with four equivalent TmO12 cuboctahedra, and faces with eight equivalent PdO5 square pyramids. There are eight shorter (2.77 Å) and four longer (2.84 Å) Tm–O bond lengths. Pd2+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent TmO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.13 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing OTm4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Tm3+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1704960
title: Materials Data on Sm3GaNiS7 by Materials Project

description: Sm3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent SmS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent SmS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sm–S bond distances ranging from 2.79–3.04 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.42 Å) and three longer (2.54 Å) Ni–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent SmS7 pentagonal bipyramids and edges with three equivalent SmS7 pentagonal bipyramids. There are one shorter (2.26 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Sm3+ and one Ga3+ atom to form distorted corner-sharing SSm3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Ni2+ atoms to form distorted SSm3Ni2 square pyramids that share corners with two equivalent SSm3Ni2 square pyramids, corners with three equivalent SSm3Ga tetrahedra, edges with four equivalent SSm3Ni2 square pyramids, and faces with two equivalent SSm3Ni2 square pyramids.
DOI: 10.17188/1704962
title: Materials Data on NiP6(WO8)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: 10.17188/1704963
title: Materials Data on HoAl3Cu by Materials Project

description: HoCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ho–Cu bond lengths are 3.21 Å. There are a spread of Ho–Al bond distances ranging from 3.09–3.41 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ho and five Al atoms. There are one shorter (2.34 Å) and four longer (2.44 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ho and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Ho and two equivalent Cu atoms.
DOI: 10.17188/1704964
title: Materials Data on PRuS by Materials Project

description: Ru(PS) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent P3- and three equivalent S2- atoms to form distorted RuP3S3 octahedra that share corners with eight equivalent RuP3S3 octahedra, corners with three equivalent PRu3S tetrahedra, corners with three equivalent SPRu3 tetrahedra, and edges with two equivalent RuP3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ru–P bond distances ranging from 2.39–2.41 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Ru–S bond lengths. P3- is bonded to three equivalent Ru5+ and one S2- atom to form distorted PRu3S tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent PRu3S tetrahedra, corners with nine equivalent SPRu3 tetrahedra, and an edgeedge with one PRu3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. The P–S bond length is 2.25 Å. S2- is bonded to three equivalent Ru5+ and one P3- atom to form SPRu3 tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent SPRu3 tetrahedra, corners with nine equivalent PRu3S tetrahedra, and an edgeedge with one SPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.
DOI: 10.17188/1704965
title: Materials Data on Na8Hf(MoO4)6 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