cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697512
title: Materials Data on GaPbF5 by Materials Project

description: GaPbF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.86–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.90–1.99 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.87–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Ga–F bond distances ranging from 1.87–1.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.37–2.88 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.93 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two Pb2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Ga3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ga3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ga3+ and one Pb2+ atom.
DOI: 10.17188/1697513
title: Materials Data on Rb2MnBi2 by Materials Project

description: Rb2MnBi2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2MnBi2 cluster. Rb is bonded in a single-bond geometry to one Bi atom. The Rb–Bi bond length is 3.51 Å. Mn is bonded in a linear geometry to two equivalent Bi atoms. Both Mn–Bi bond lengths are 2.66 Å. Bi is bonded in a linear geometry to one Rb and one Mn atom.
DOI: 10.17188/1697514
title: Materials Data on Hf4NiP by Materials Project

description: Hf4NiP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent P atoms. Both Hf–Ni bond lengths are 2.73 Å. Both Hf–P bond lengths are 2.76 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å. P is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent P atoms. Both P–P bond lengths are 2.62 Å.
DOI: 10.17188/1697515
title: Materials Data on LiMn2O2F3 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: 10.17188/1697518
title: Materials Data on Na2TlHgF6 by Materials Project

description: (Na)2HgTlF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one HgTlF6 framework. In the HgTlF6 framework, Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.31 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.29 Å. F1- is bonded in a linear geometry to one Hg1+ and one Tl3+ atom.
DOI: 10.17188/1697519
title: Materials Data on ZrScB4 by Materials Project

description: ScZrB4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc2+ is bonded in a 12-coordinate geometry to twelve equivalent B+1.50- atoms. All Sc–B bond lengths are 2.59 Å. Zr4+ is bonded in a 12-coordinate geometry to twelve equivalent B+1.50- atoms. All Zr–B bond lengths are 2.68 Å. B+1.50- is bonded in a distorted q6 geometry to three equivalent Sc2+, three equivalent Zr4+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.82 Å.
DOI: 10.17188/1697520
title: Materials Data on YTmAg2 by Materials Project

description: TmYAg2 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 eight equivalent Ag atoms. All Tm–Ag bond lengths are 3.14 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Y–Ag bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.
DOI: 10.17188/1697521
title: Materials Data on Ti3(Ni10B3)2 by Materials Project

description: Ni20Ti3B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ti–Ni bond lengths are 2.53 Å. In the second Ti site, Ti is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ti–Ni bond lengths are 2.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Ti and three equivalent B atoms to form a mixture of corner and edge-sharing NiTiB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ti and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1697522
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve equivalent MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with eight equivalent TiMg10Ti2 cuboctahedra, and faces with twelve equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.18 Å. Ti is bonded to ten equivalent Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve equivalent MgMg7Ti5 cuboctahedra, edges with eight equivalent MgMg7Ti5 cuboctahedra, edges with ten equivalent TiMg10Ti2 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen equivalent MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.93 Å.
DOI: 10.17188/1697523
title: Materials Data on DyNiB4 by Materials Project

description: DyNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.77–2.88 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.80 Å) and eight longer (2.85 Å) Dy–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.08 Å) and four longer (2.19 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Dy3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.68 Å) and three longer (1.75 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.
DOI: 10.17188/1697524
title: Materials Data on Mg2CdPb by Materials Project

description: Mg2CdPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2CdPb ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Cd and one Pb atom. The Mg–Cd bond length is 2.83 Å. The Mg–Pb bond length is 2.80 Å. Cd is bonded in a linear geometry to two equivalent Mg atoms. Pb is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1697525
title: Materials Data on AlFeO3 by Materials Project

description: FeAlO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (1.98 Å) and three longer (2.14 Å) Fe–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.89 Å) and three longer (1.98 Å) Al–O bond length. O2- is bonded in a distorted see-saw-like geometry to two equivalent Fe3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1697526
title: Materials Data on MgVCr3S8 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: 10.17188/1697527
title: Materials Data on NiH16C2S3N6O7 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: 10.17188/1697528
title: Materials Data on LiMn2(BO3)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: 10.17188/1697529
title: Materials Data on Y3Mg by Materials Project

description: MgY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with four equivalent MgY12 cuboctahedra, corners with eight equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. There are eight shorter (3.48 Å) and four longer (3.50 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight equivalent Y atoms to form YY8Mg4 cuboctahedra that share corners with four equivalent YY8Mg4 cuboctahedra, corners with eight equivalent MgY12 cuboctahedra, edges with twenty-four YY8Mg4 cuboctahedra, faces with six equivalent MgY12 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.48 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.50 Å.
DOI: 10.17188/1697530
title: Materials Data on ZnO2 by Materials Project

description: ZnO2 is Calaverite structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZnO2 sheet oriented in the (0, 0, 1) direction. Zn is bonded to six equivalent O atoms to form edge-sharing ZnO6 octahedra. All Zn–O bond lengths are 2.04 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zn atoms.
DOI: 10.17188/1697532
title: Materials Data on Li2Mn(PO4)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: 10.17188/1697533
title: Materials Data on CsAlH4(OF2)2 by Materials Project

description: CsAlH4(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.29 Å. Al3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Al–O bond lengths are 1.95 Å. There is two shorter (1.81 Å) and two longer (1.83 Å) Al–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Al3+, and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Al3+ atom.
DOI: 10.17188/1697534
title: Materials Data on U3Ga2Ge3 by Materials Project

description: U3Ga2Ge3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to three U and six Ge atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) U–U bond lengths. There are a spread of U–Ge bond distances ranging from 2.94–3.32 Å. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent U, one Ga, and six Ge atoms. The U–Ga bond length is 2.95 Å. There are a spread of U–Ge bond distances ranging from 2.99–3.16 Å. In the third U site, U is bonded in a 8-coordinate geometry to one U, four Ga, and six Ge atoms. There are two shorter (3.09 Å) and two longer (3.35 Å) U–Ga bond lengths. There are a spread of U–Ge bond distances ranging from 2.88–3.31 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent U and six Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.59–3.00 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three U and three Ge atoms. There are one shorter (2.59 Å) and two longer (2.61 Å) Ga–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six U and three Ga atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six U and four Ga atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six U and two equivalent Ga atoms.
DOI: 10.17188/1697535
title: Materials Data on Er2WO6 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: 10.17188/1697536
title: Materials Data on Li2CoBO4 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: 10.17188/1697538
title: Materials Data on ZrFeGe2 by Materials Project

description: ZrFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.74–3.00 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.75–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.42–2.54 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.48–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1697539
title: Materials Data on NaCaH3 by Materials Project

description: NaCaH3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent H1- atoms to form distorted NaH6 pentagonal pyramids that share corners with three equivalent CaH6 octahedra, corners with six equivalent NaH6 pentagonal pyramids, edges with three equivalent CaH6 octahedra, and a faceface with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are three shorter (2.29 Å) and three longer (2.44 Å) Na–H bond lengths. Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent CaH6 octahedra, corners with three equivalent NaH6 pentagonal pyramids, edges with three equivalent NaH6 pentagonal pyramids, and a faceface with one NaH6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.27 Å) and three longer (2.31 Å) Ca–H bond lengths. H1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing HNa2Ca2 trigonal pyramids.
DOI: 10.17188/1697540
title: Materials Data on K2TiO3F4 by Materials Project

description: K2TiO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to three O and seven F atoms. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are a spread of K–F bond distances ranging from 2.62–3.27 Å. In the second K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. There are a spread of K–F bond distances ranging from 2.67–2.92 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Ti atom to form distorted edge-sharing FK3Ti tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent K and two equivalent Ti atoms. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom.
DOI: 10.17188/1697541
title: Materials Data on Li3RhN2 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: 10.17188/1697543
title: Materials Data on YbNdO3 by Materials Project

description: YbNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.08 Å. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent YbO6 octahedra. All Nd–O bond lengths are 2.94 Å. O2- is bonded in a distorted linear geometry to two equivalent Yb3+ and four equivalent Nd3+ atoms.
DOI: 10.17188/1697544
title: Materials Data on Ti4VO8 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