cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662784
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.72–2.74 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.72–2.74 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.74 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.74 Å) Ce–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1662785
title: Materials Data on Be2IrRu by Materials Project

description: Be2RuIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ir atoms. All Be–Ru bond lengths are 2.42 Å. All Be–Ir bond lengths are 2.42 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Be atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Be atoms.
DOI: 10.17188/1662786
title: Materials Data on DyGaGe2O7 by Materials Project

description: DyGaGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.80 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two Ge4+ atoms.
DOI: 10.17188/1662787
title: Materials Data on Pr3ZrSb5 by Materials Project

description: Pr3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.40 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å.
DOI: 10.17188/1662788
title: Materials Data on Li2V(CO3)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: 10.17188/1662790
title: Materials Data on NaFePO4 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: 10.17188/1662791
title: Materials Data on Li3MnCoO5 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: 10.17188/1662792
title: Materials Data on Rb2Ba6Sb5HO by Materials Project

description: Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent Sb+2.60- and two equivalent H1+ atoms. There are four shorter (3.91 Å) and two longer (4.00 Å) Rb–Sb bond lengths. Both Rb–H bond lengths are 3.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to five Sb+2.60- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.86 Å. The Ba–O bond length is 2.56 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent Sb+2.60- and one H1+ atom to form distorted corner-sharing BaSb4H square pyramids. All Ba–Sb bond lengths are 3.58 Å. The Ba–H bond length is 2.66 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to three equivalent Rb1+, five Ba2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. H1+ is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1662793
title: Materials Data on LiMn5O7F 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: 10.17188/1662794
title: Materials Data on Y2CdIn by Materials Project

description: Y2CdIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CdIn ribbons oriented in the (0, 1, 0) direction. Y is bonded in a linear geometry to one Cd and one In atom. The Y–Cd bond length is 3.20 Å. The Y–In bond length is 3.01 Å. Cd is bonded in a linear geometry to two equivalent Y atoms. In is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1662795
title: Materials Data on LiZr2(AsO4)3 by Materials Project

description: LiZr2(AsO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four AsO4 tetrahedra and edges with two equivalent ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–42°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zr4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom.
DOI: 10.17188/1662796
title: Materials Data on LiMnOF2 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: 10.17188/1662797
title: Materials Data on Mn2(CO3)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: 10.17188/1662800
title: Materials Data on Zr2Si2O5 by Materials Project

description: Zr2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Zr–O bond lengths are 2.43 Å. In the second Zr site, Zr is bonded to twelve O atoms to form distorted ZrO12 cuboctahedra that share corners with four equivalent ZrO12 cuboctahedra, faces with four equivalent ZrO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.48 Å) and four longer (2.75 Å) Zr–O bond lengths. Si is bonded to five O atoms to form distorted SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent ZrO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.96 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Zr and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OZr4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O site, O is bonded in a linear geometry to four equivalent Zr and two equivalent Si atoms.
DOI: 10.17188/1662801
title: Materials Data on ZrSc(NiSn)2 by Materials Project

description: ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.
DOI: 10.17188/1662802
title: Materials Data on Sr3BiN3 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: 10.17188/1662804
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.02–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.74–2.20 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to five Li1+ and one Co+3.67+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1662805
title: Materials Data on ReTeN 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: 10.17188/1662806
title: Materials Data on BaTbMn2O5 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: 10.17188/1662807
title: Materials Data on U3Sn7 by Materials Project

description: U3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of U–Sn bond distances ranging from 3.20–3.40 Å. In the second U site, U is bonded to twelve Sn atoms to form a mixture of corner and face-sharing USn12 cuboctahedra. There are a spread of U–Sn bond distances ranging from 3.24–3.34 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four U atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four U atoms. In the fourth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent U atoms.
DOI: 10.17188/1662808
title: Materials Data on Sr4RuN4 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: 10.17188/1662809
title: Materials Data on CaSmCoO4 by Materials Project

description: CaSmCoO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.67 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.91–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom to form distorted corner-sharing OCa2Sm2Co square pyramids.
DOI: 10.17188/1662810
title: Materials Data on Lu(Fe2Ge)2 by Materials Project

description: LuFe4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Ge atoms. There are four shorter (3.12 Å) and eight longer (3.26 Å) Lu–Fe bond lengths. There are two shorter (2.89 Å) and four longer (2.92 Å) Lu–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Lu and three equivalent Ge atoms. There are one shorter (2.41 Å) and two longer (2.43 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Fe atoms.
DOI: 10.17188/1662811
title: Materials Data on Y3Co6Sn5 by Materials Project

description: Y3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted YCo4Sn8 cuboctahedra that share edges with two equivalent SnY4Co8 cuboctahedra and faces with two equivalent YCo4Sn8 cuboctahedra. All Y–Co bond lengths are 2.96 Å. All Y–Sn bond lengths are 3.43 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.96 Å) and four longer (3.21 Å) Y–Co bond lengths. There are a spread of Y–Sn bond distances ranging from 3.12–3.30 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Y, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.54 Å. There are two shorter (2.58 Å) and two longer (2.88 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Y, three Co, and four Sn atoms. The Co–Co bond length is 2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.56–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Y, four Co, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight Co atoms to form SnY4Co8 cuboctahedra that share edges with two equivalent YCo4Sn8 cuboctahedra and faces with two equivalent SnY4Co8 cuboctahedra.
DOI: 10.17188/1662812
title: Materials Data on CoAgN 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