cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739608
title: Materials Data on CaGa3Pt by Materials Project

description: CaPtGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Ca–Pt bond lengths are 3.27 Å. There are a spread of Ca–Ga bond distances ranging from 3.22–3.54 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Ca, two equivalent Pt, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ca, one Pt, and four equivalent Ga atoms.
DOI: 10.17188/1739609
title: Materials Data on Ti(SnN)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1739611
title: Materials Data on YCu2 by Materials Project

description: YCu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. All Y–Cu bond lengths are 3.09 Å. Cu is bonded to six equivalent Y and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuY6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.64 Å.
DOI: 10.17188/1739612
title: Materials Data on TmSn3 by Materials Project

description: TmSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Sn atoms to form TmSn12 cuboctahedra that share corners with four equivalent TmSn12 cuboctahedra, corners with two equivalent SnTm4Sn square pyramids, and faces with four equivalent TmSn12 cuboctahedra. There are a spread of Tm–Sn bond distances ranging from 3.13–3.44 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.14–3.35 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the second Sn site, Sn is bonded to four equivalent Tm and one Sn atom to form distorted SnTm4Sn square pyramids that share corners with two equivalent TmSn12 cuboctahedra, corners with four equivalent SnTm4Sn square pyramids, and edges with four equivalent SnTm4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tm and seven Sn atoms. There are four shorter (3.12 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tm and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Tm and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms.
DOI: 10.17188/1739614
title: Materials Data on NaTb3 by Materials Project

description: NaTb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Tb atoms. There are eight shorter (3.46 Å) and six longer (3.99 Å) Na–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Tb atoms. All Tb–Tb bond lengths are 3.46 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Tb atoms.
DOI: 10.17188/1739615
title: Materials Data on Li3V3P8O29 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: 10.17188/1739616
title: Materials Data on CdIn2SnAu2 by Materials Project

description: Au2CdIn2Sn is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to three equivalent Cd, four In, and one Sn atom. All Au–Cd bond lengths are 2.91 Å. There are one shorter (2.86 Å) and three longer (2.88 Å) Au–In bond lengths. The Au–Sn bond length is 2.86 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to one Cd, four In, and three equivalent Sn atoms. The Au–Cd bond length is 2.89 Å. All Au–In bond lengths are 2.92 Å. All Au–Sn bond lengths are 2.90 Å. Cd is bonded to four Au atoms to form CdAu4 tetrahedra that share corners with four equivalent InAu4 tetrahedra, corners with six equivalent CdAu4 tetrahedra, corners with six equivalent SnAu4 tetrahedra, and edges with six InAu4 tetrahedra. There are two inequivalent In sites. In the first In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with four equivalent SnAu4 tetrahedra, corners with twelve InAu4 tetrahedra, edges with three equivalent CdAu4 tetrahedra, and edges with three equivalent SnAu4 tetrahedra. In the second In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with four equivalent CdAu4 tetrahedra, corners with twelve InAu4 tetrahedra, edges with three equivalent CdAu4 tetrahedra, and edges with three equivalent SnAu4 tetrahedra. Sn is bonded to four Au atoms to form distorted SnAu4 tetrahedra that share corners with four equivalent InAu4 tetrahedra, corners with six equivalent CdAu4 tetrahedra, corners with six equivalent SnAu4 tetrahedra, and edges with six InAu4 tetrahedra.
DOI: 10.17188/1739617
title: Materials Data on IN5 by Materials Project

description: IN5 is lead oxide-like structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ammonia molecules and two IN4 clusters. In each IN4 cluster, N+0.20+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 2.13 Å. I1- is bonded in a distorted square co-planar geometry to four equivalent N+0.20+ atoms.
DOI: 10.17188/1739618
title: Materials Data on HoFeGe2 by Materials Project

description: HoFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Fe and ten Ge atoms. All Ho–Fe bond lengths are 3.18 Å. There are a spread of Ho–Ge bond distances ranging from 3.11–3.27 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.26–2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ho, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Fe atoms.
DOI: 10.17188/1739619
title: Materials Data on DyMgCrS4 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: 10.17188/1739620
title: Materials Data on LiMnPO4 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: 10.17188/1739623
title: Materials Data on Mg(ScSe2)2 by Materials Project

description: Mg(ScSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven Se2- atoms to form distorted MgSe7 pentagonal bipyramids that share corners with eight ScSe6 octahedra, edges with five ScSe6 octahedra, edges with two equivalent MgSe7 pentagonal bipyramids, and faces with two equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–64°. There are a spread of Mg–Se bond distances ranging from 2.76–3.09 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share corners with three equivalent ScSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with six ScSe6 octahedra, and an edgeedge with one MgSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sc–Se bond distances ranging from 2.68–2.82 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share corners with three equivalent ScSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with four ScSe6 octahedra, and edges with four equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sc–Se bond distances ranging from 2.69–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Sc3+ atoms to form a mixture of edge and corner-sharing SeMg3Sc2 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mg2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2Sc3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Sc3+ atoms to form SeMg2Sc3 square pyramids that share corners with two equivalent SeMg3Sc2 square pyramids, corners with two equivalent SeMg2Sc3 trigonal bipyramids, edges with five SeMg2Sc3 square pyramids, and edges with three equivalent SeMg2Sc3 trigonal bipyramids.
DOI: 10.17188/1739624
title: Materials Data on Cs2InGaF6 by Materials Project

description: Cs2InGaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent InF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.32 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 2.56 Å. F1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one In1+, and one Ga3+ atom.
DOI: 10.17188/1739625
title: Materials Data on Yb3TlS6 by Materials Project

description: YbYb2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two ytterbium molecules; and one Yb2TlS4 sheet oriented in the (0, 0, 1) direction. In the Yb2TlS4 sheet, Yb3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Yb–S bond lengths are 2.62 Å. Tl3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.07 Å. S2- is bonded in a 1-coordinate geometry to one Yb3+, one Tl3+, and one S2- atom. The S–S bond length is 2.10 Å.
DOI: 10.17188/1739626
title: Materials Data on Rb2InAsCl6 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: 10.17188/1739627
title: Materials Data on Ce3(Sn3Pd2)2 by Materials Project

description: Ce3Pd4Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Ce–Pd bond distances ranging from 3.42–3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.45–3.75 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Ce–Pd bond distances ranging from 3.49–3.67 Å. There are a spread of Ce–Sn bond distances ranging from 3.40–3.71 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Ce–Pd bond distances ranging from 3.33–3.58 Å. There are a spread of Ce–Sn bond distances ranging from 3.27–3.71 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Ce and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.76 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four Ce and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.59–2.73 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.62–2.75 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.65–2.84 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Ce, three Pd, and one Sn atom. The Sn–Sn bond length is 3.05 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Ce, three equivalent Pd, and one Sn atom. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ce and four Pd atoms. In the fourth Sn site, Sn is bonded in a distorted trigonal planar geometry to five Ce and three Pd atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to six Ce and three Pd atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to four Ce and four Pd atoms.
DOI: 10.17188/1739628
title: Materials Data on TeF6 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: 10.17188/1739629
title: Materials Data on CsNa2Sb by Materials Project

description: Na2CsSb is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two cesium molecules and two Na2Sb clusters. In each Na2Sb cluster, Na1+ is bonded in a single-bond geometry to one Sb3- atom. The Na–Sb bond length is 2.99 Å. Sb3- is bonded in a linear geometry to two equivalent Na1+ atoms.
DOI: 10.17188/1739630
title: Materials Data on Mn2RuN3 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: 10.17188/1739631
title: Materials Data on NaEuTiNbO6F by Materials Project

description: NaEuTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent EuO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.62 Å) and four longer (2.70 Å) Na–O bond lengths. Both Na–F bond lengths are 2.21 Å. Eu3+ is bonded to six O2- and two equivalent F1- atoms to form distorted EuO6F2 hexagonal bipyramids that share edges with two equivalent EuO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.53 Å) and two longer (2.61 Å) Eu–O bond lengths. Both Eu–F bond lengths are 2.30 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent EuO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. All Ti–O bond lengths are 1.97 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent EuO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. All Nb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Eu3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Eu3+ atoms to form corner-sharing FNa2Eu2 tetrahedra.
DOI: 10.17188/1739632
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1739633
title: Materials Data on LiFe(PO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1739634
title: Materials Data on Na2Sr2Nb4O13 by Materials Project

description: Na2Sr2Nb4O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share a cornercorner with one NaO7 hexagonal pyramid, corners with two equivalent SrO7 hexagonal pyramids, an edgeedge with one NaO7 hexagonal pyramid, edges with two equivalent SrO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.15–2.77 Å. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two equivalent NaO7 hexagonal pyramids, an edgeedge with one SrO7 hexagonal pyramid, edges with two equivalent NaO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.18–2.74 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent NaO7 hexagonal pyramids, and edges with four equivalent SrO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent SrO7 hexagonal pyramids, and edges with four equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are one shorter (2.00 Å) and five longer (2.02 Å) Nb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sr2+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to two equivalent Na1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1739635
title: Materials Data on V2ZnO6 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: 10.17188/1739636
title: Materials Data on Li5Mn2Cu3O10 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: 10.17188/1739637
title: Materials Data on Cr2Fe9N8 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