cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682659
title: Materials Data on H16PdC4(N5O)2 by Materials Project

description: PdH12(C2N5)2(H2O)2 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and four PdH12(C2N5)2 clusters. In each PdH12(C2N5)2 cluster, Pd2+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Pd–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.39 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Pd2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Pd2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1682660
title: Materials Data on La(Co2B)6 by Materials Project

description: LaCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All La–B bond lengths are 3.09 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.09 Å) and one longer (2.11 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 trigonal pyramids. There are two shorter (2.04 Å) and two longer (2.05 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one La3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1682661
title: Materials Data on MoW3(SeS3)2 by Materials Project

description: WSe2(WS2)2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; two WS2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are three shorter (2.42 Å) and three longer (2.43 Å) Mo–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.54 Å) W–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.
DOI: 10.17188/1682663
title: Materials Data on SrYCu3Se4 by Materials Project

description: SrYCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent Se2- atoms to form SrSe4 tetrahedra that share corners with four equivalent YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Sr–Se bond lengths are 2.86 Å. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.58 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent YSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Sr2+, one Y3+, and three equivalent Cu1+ atoms.
DOI: 10.17188/1682664
title: Materials Data on K2SnCl4O by Materials Project

description: K2SnOCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.80 Å. There are a spread of K–Cl bond distances ranging from 3.36–3.69 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.79 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.78 Å. Sn4+ is bonded to six Cl1- atoms to form edge-sharing SnCl6 octahedra. There are a spread of Sn–Cl bond distances ranging from 2.63–2.74 Å. O2- is bonded in a square co-planar geometry to four K1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two equivalent Sn4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two equivalent Sn4+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Sn4+ atom.
DOI: 10.17188/1682665
title: Materials Data on Li2SeO4 by Materials Project

description: Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom.
DOI: 10.17188/1682666
title: Materials Data on Li2BeH4 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: 10.17188/1682667
title: Materials Data on Li2CoSiO4 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: 10.17188/1682669
title: Materials Data on CaAl3PSO14 by Materials Project

description: CaAl3PSO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.75 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one S atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Al atoms.
DOI: 10.17188/1682670
title: Materials Data on ReC2NCl4 by Materials Project

description: ReCl4C2N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ch3nc molecules and four rhenium tetrachloride molecules.
DOI: 10.17188/1682671
title: Materials Data on FeReB by Materials Project

description: ReFeB is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Re is bonded in a 4-coordinate geometry to four equivalent B atoms. All Re–B bond lengths are 2.28 Å. Fe is bonded in a 4-coordinate geometry to four equivalent B atoms. All Fe–B bond lengths are 2.28 Å. B is bonded in a 10-coordinate geometry to four equivalent Re, four equivalent Fe, and two equivalent B atoms. Both B–B bond lengths are 2.24 Å.
DOI: 10.17188/1682673
title: Materials Data on Cs2KCeF6 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: 10.17188/1682675
title: Materials Data on CoCu2O3 by Materials Project

description: CoCu2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 2.07–2.16 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five equivalent CuO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 2.07–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and five equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCoCu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four equivalent Co2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCo4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1682676
title: Materials Data on LiY(MoO4)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: 10.17188/1682677
title: Materials Data on Li2Mn2(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: 10.17188/1682678
title: Materials Data on Ca3ReN3 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: 10.17188/1682679
title: Materials Data on Li7V(O2F)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: 10.17188/1682680
title: Materials Data on NbSnSb by Materials Project

description: NbSnSb is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to two equivalent Nb, four equivalent Sn, and four equivalent Sb atoms. Both Nb–Nb bond lengths are 2.87 Å. All Nb–Sn bond lengths are 3.00 Å. All Nb–Sb bond lengths are 2.94 Å. Sn is bonded in a 5-coordinate geometry to four equivalent Nb and one Sn atom. The Sn–Sn bond length is 2.92 Å. Sb is bonded in a 4-coordinate geometry to four equivalent Nb and one Sb atom. The Sb–Sb bond length is 2.98 Å.
DOI: 10.17188/1682681
title: Materials Data on CuH3C3O4 by Materials Project

description: CuH(CO2)2CH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight methane molecules and one CuH(CO2)2 sheet oriented in the (1, 0, 0) direction. In the CuH(CO2)2 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.43 Å. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cu1+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C+1.33+ atom.
DOI: 10.17188/1682682
title: Materials Data on YbInBr3 by Materials Project

description: YbInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Yb–Br bond lengths are 2.91 Å. In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are two shorter (3.30 Å) and four longer (3.48 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Yb2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent In1+ atoms.
DOI: 10.17188/1682683
title: Materials Data on Na2W4O13 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: 10.17188/1682684
title: Materials Data on Li4Cr2Co3Sb3O16 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: 10.17188/1682685
title: Materials Data on Tm2ZnPd by Materials Project

description: Tm2PdZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Zn atoms. All Tm–Pd bond lengths are 3.02 Å. All Tm–Zn bond lengths are 3.02 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1682686
title: Materials Data on ScH3(CO2)3 by Materials Project

description: Sc(OOCH)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three Sc(OOCH)3 ribbons oriented in the (0, 0, 1) direction. Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.10 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+ atom.
DOI: 10.17188/1682687
title: Materials Data on LiTi4VO8 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: 10.17188/1682688
title: Materials Data on Lu5(In2Pd)2 by Materials Project

description: Lu5(PdIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.16 Å) and four longer (3.28 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. There are two shorter (2.90 Å) and two longer (2.93 Å) Lu–Pd bond lengths. There are a spread of Lu–In bond distances ranging from 3.28–3.40 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Lu–Pd bond lengths are 2.81 Å. There are a spread of Lu–In bond distances ranging from 3.17–3.36 Å. Pd is bonded in a 9-coordinate geometry to six Lu and three In atoms. There are a spread of Pd–In bond distances ranging from 2.92–3.28 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Lu and one Pd atom. In the second In site, In is bonded in a 1-coordinate geometry to eight Lu and two equivalent Pd atoms.
DOI: 10.17188/1682690
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: 10.17188/1682691
title: Materials Data on CsMgCoF6 by Materials Project

description: CsMgCoF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.14–3.27 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are two shorter (1.97 Å) and four longer (2.04 Å) Mg–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.90 Å) and two longer (2.00 Å) Co–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one Co3+ atom.
DOI: 10.17188/1682692
title: Materials Data on FeOF 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