cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708639
title: Materials Data on CoGe by Materials Project

description: CoGe crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Co and four Ge atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Co–Co bond lengths. There are a spread of Co–Ge bond distances ranging from 2.42–2.62 Å. In the second Co site, Co is bonded in a 11-coordinate geometry to five Co and six Ge atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.78 Å. There are a spread of Co–Ge bond distances ranging from 2.41–2.62 Å. In the third Co site, Co is bonded in a 1-coordinate geometry to four Co and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.31–2.66 Å. In the fourth Co site, Co is bonded in a 7-coordinate geometry to one Co and seven Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.39–2.50 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to five Co and two Ge atoms. There are one shorter (2.65 Å) and one longer (2.86 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to six Co and one Ge atom. In the third Ge site, Ge is bonded in a 3-coordinate geometry to eight Co and one Ge atom. In the fourth Ge site, Ge is bonded to four Co atoms to form distorted corner-sharing GeCo4 tetrahedra.
DOI: 10.17188/1708640
title: Materials Data on CuWSe2 by Materials Project

description: WCuSe2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one WCuSe2 sheet oriented in the (0, 0, 1) direction. W3+ is bonded to six Se2- atoms to form distorted WSe6 pentagonal pyramids that share corners with six equivalent CuCu3Se3 pentagonal pyramids, edges with six equivalent WSe6 pentagonal pyramids, and a faceface with one CuCu3Se3 pentagonal pyramid. There are three shorter (2.54 Å) and three longer (2.56 Å) W–Se bond lengths. Cu1+ is bonded to three equivalent Cu1+ and three equivalent Se2- atoms to form distorted CuCu3Se3 pentagonal pyramids that share corners with six equivalent WSe6 pentagonal pyramids, edges with six equivalent CuCu3Se3 pentagonal pyramids, and a faceface with one WSe6 pentagonal pyramid. All Cu–Cu bond lengths are 2.40 Å. All Cu–Se bond lengths are 3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent W3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1708641
title: Materials Data on Ce2U2O9 by Materials Project

description: U2Ce2O9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. Ce3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U6+, two equivalent Ce3+, and one O2- atom to form a mixture of corner, edge, and face-sharing OCe2U2O tetrahedra. The O–O bond length is 2.44 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent U6+, two equivalent Ce3+, and eight equivalent O2- atoms.
DOI: 10.17188/1708642
title: Materials Data on Tl2ZnH12(SeO7)2 by Materials Project

description: ZnTl2H12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.39 Å. There are six 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+, one Tl1+, and two H1+ atoms.
DOI: 10.17188/1708643
title: Materials Data on Sc2Mn2O7 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: 10.17188/1708644
title: Materials Data on CsTl3O5 by Materials Project

description: CsTl3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tl–O bond distances ranging from 2.24–2.46 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–O bond distances ranging from 2.23–2.48 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Tl–O bond distances ranging from 2.18–2.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form OTl6 octahedra that share corners with three equivalent OCsTl3 tetrahedra, edges with four equivalent OTl6 octahedra, and an edgeedge with one OCsTl3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Cs1+ and three Tl3+ atoms to form distorted OCsTl3 tetrahedra that share corners with three equivalent OTl6 octahedra, corners with two equivalent OCsTl3 tetrahedra, and an edgeedge with one OTl6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms.
DOI: 10.17188/1708645
title: Materials Data on Cu3Cl by Materials Project

description: Cu3Cl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded in a distorted square co-planar geometry to four equivalent Cl atoms. All Cu–Cl bond lengths are 2.72 Å. Cl is bonded to twelve equivalent Cu atoms to form a mixture of corner and face-sharing ClCu12 cuboctahedra.
DOI: 10.17188/1708646
title: Materials Data on SmMn2 by Materials Project

description: SmMn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Sm and twelve Mn atoms. There are one shorter (3.11 Å) and three longer (3.35 Å) Sm–Sm bond lengths. There are a spread of Sm–Mn bond distances ranging from 2.98–3.24 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Sm and six Mn atoms to form a mixture of corner, edge, and face-sharing MnSm6Mn6 cuboctahedra. There are two shorter (2.64 Å) and four longer (2.74 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Sm and six Mn atoms to form a mixture of corner, edge, and face-sharing MnSm6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.57–2.85 Å. In the third Mn site, Mn is bonded to six equivalent Sm and six Mn atoms to form a mixture of corner, edge, and face-sharing MnSm6Mn6 cuboctahedra.
DOI: 10.17188/1708647
title: Materials Data on Cs3GaBr6 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: 10.17188/1708648
title: Materials Data on Y(FeO2)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: 10.17188/1708649
title: Materials Data on In3Ga by Materials Project

description: In3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to eight In and four equivalent Ga atoms to form InIn8Ga4 cuboctahedra that share corners with twelve equivalent InIn8Ga4 cuboctahedra, edges with eight equivalent GaIn12 cuboctahedra, edges with sixteen InIn8Ga4 cuboctahedra, faces with four equivalent GaIn12 cuboctahedra, and faces with fourteen InIn8Ga4 cuboctahedra. There are four shorter (3.26 Å) and four longer (3.37 Å) In–In bond lengths. All In–Ga bond lengths are 3.26 Å. In the second In site, In is bonded to eight equivalent In and four equivalent Ga atoms to form InIn8Ga4 cuboctahedra that share corners with four equivalent InIn8Ga4 cuboctahedra, corners with eight equivalent GaIn12 cuboctahedra, edges with twenty-four InIn8Ga4 cuboctahedra, faces with six equivalent GaIn12 cuboctahedra, and faces with twelve InIn8Ga4 cuboctahedra. All In–Ga bond lengths are 3.37 Å. Ga is bonded to twelve In atoms to form distorted GaIn12 cuboctahedra that share corners with four equivalent GaIn12 cuboctahedra, corners with eight equivalent InIn8Ga4 cuboctahedra, edges with eight equivalent GaIn12 cuboctahedra, edges with sixteen equivalent InIn8Ga4 cuboctahedra, faces with four equivalent GaIn12 cuboctahedra, and faces with fourteen InIn8Ga4 cuboctahedra.
DOI: 10.17188/1708650
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. The Fe–F bond length is 2.16 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. The Fe–F bond length is 2.10 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. The Fe–F bond length is 2.06 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. Both Fe–F bond lengths are 2.09 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1708651
title: Materials Data on Y11Ge10 by Materials Project

description: Y11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.80–3.47 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.93–3.10 Å. In the fourth Y site, Y is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing YGe7 pentagonal bipyramids. There are a spread of Y–Ge bond distances ranging from 2.89–3.35 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Y atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to eight Y atoms.
DOI: 10.17188/1708652
title: Materials Data on CdC2S2(NO)6 by Materials Project

description: Cd(NO3)2(CN2S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfanylcyanamide molecules and two Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.31 Å) Cd–O bond lengths. N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N1+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Cd2+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1708653
title: Materials Data on BiTeRh by Materials Project

description: RhBiTe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh is bonded to three equivalent Bi and three equivalent Te atoms to form RhBi3Te3 octahedra that share corners with twelve equivalent RhBi3Te3 octahedra, corners with three equivalent BiTeRh3 trigonal pyramids, and corners with three equivalent TeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. All Rh–Bi bond lengths are 2.76 Å. All Rh–Te bond lengths are 2.70 Å. Bi is bonded to three equivalent Rh and one Te atom to form distorted BiTeRh3 trigonal pyramids that share corners with three equivalent RhBi3Te3 octahedra, corners with six equivalent BiTeRh3 trigonal pyramids, and corners with nine equivalent TeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 2.95 Å. Te is bonded to three equivalent Rh and one Bi atom to form distorted TeBiRh3 trigonal pyramids that share corners with three equivalent RhBi3Te3 octahedra, corners with six equivalent TeBiRh3 trigonal pyramids, and corners with nine equivalent BiTeRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1708656
title: Materials Data on AlO3 by Materials Project

description: AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two AlO3 sheets oriented in the (-1, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is five shorter (1.88 Å) and one longer (1.89 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a water-like geometry to two Al atoms.
DOI: 10.17188/1708657
title: Materials Data on SiO2 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: 10.17188/1708658
title: Materials Data on CoCuS4 by Materials Project

description: CoCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Co–S bond distances ranging from 2.30–2.33 Å. Cu2+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Cu–S bond distances ranging from 2.39–2.53 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Co2+, two equivalent Cu2+, and one S1- atom to form distorted SCoCu2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Co2+, one Cu2+, and one S1- atom to form distorted SCo2CuS tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 73–83°. The S–S bond length is 2.13 Å.
DOI: 10.17188/1708659
title: Materials Data on Sr2Ir by Materials Project

description: IrSr2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to four equivalent Ir atoms to form a mixture of edge and corner-sharing SrIr4 tetrahedra. All Sr–Ir bond lengths are 3.15 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1708660
title: Materials Data on Na6Fe2C4SO16 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: 10.17188/1708661
title: Materials Data on Pd3N by Materials Project

description: Pd3N is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pd is bonded in a bent 150 degrees geometry to two equivalent N atoms. Both Pd–N bond lengths are 2.07 Å. N is bonded to six equivalent Pd atoms to form corner-sharing NPd6 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1708662
title: Materials Data on SmCu4Pd by Materials Project

description: SmCu4Pd crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to three equivalent Pd and thirteen Cu atoms. All Sm–Pd bond lengths are 2.92 Å. There are a spread of Sm–Cu bond distances ranging from 3.00–3.16 Å. Pd is bonded to three equivalent Sm and nine Cu atoms to form a mixture of edge and corner-sharing PdSm3Cu9 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.58–2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Sm, two equivalent Pd, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.81 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to four equivalent Sm, three equivalent Pd, and six equivalent Cu atoms.
DOI: 10.17188/1708663
title: Materials Data on LiVP3HO10 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