cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723222
title: Materials Data on LiSm(WO4)2 by Materials Project

description: LiSm(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two W6+ atoms.
DOI: 10.17188/1723223
title: Materials Data on Sm2Ge3Pt by Materials Project

description: Sm2PtGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Pt and ten Ge atoms to form a mixture of face and edge-sharing SmGe10Pt2 cuboctahedra. Both Sm–Pt bond lengths are 3.15 Å. There are a spread of Sm–Ge bond distances ranging from 3.21–3.27 Å. In the second Sm site, Sm is bonded to four equivalent Pt and eight Ge atoms to form a mixture of face and edge-sharing SmGe8Pt4 cuboctahedra. All Sm–Pt bond lengths are 3.26 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.24 Å. Pt is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Pt–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Sm, two equivalent Pt, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Pt, and two equivalent Ge atoms.
DOI: 10.17188/1723224
title: Materials Data on Eu3Mg by Materials Project

description: MgEu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Eu atoms to form MgEu12 cuboctahedra that share corners with twelve equivalent MgEu12 cuboctahedra, edges with twenty-four equivalent EuEu8Mg4 cuboctahedra, faces with six equivalent MgEu12 cuboctahedra, and faces with twelve equivalent EuEu8Mg4 cuboctahedra. All Mg–Eu bond lengths are 3.73 Å. Eu is bonded to four equivalent Mg and eight equivalent Eu atoms to form EuEu8Mg4 cuboctahedra that share corners with twelve equivalent EuEu8Mg4 cuboctahedra, edges with eight equivalent MgEu12 cuboctahedra, edges with sixteen equivalent EuEu8Mg4 cuboctahedra, faces with four equivalent MgEu12 cuboctahedra, and faces with fourteen equivalent EuEu8Mg4 cuboctahedra. All Eu–Eu bond lengths are 3.73 Å.
DOI: 10.17188/1723225
title: Materials Data on Ce4Os by Materials Project

description: Ce4Os is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ce4Os clusters. Ce is bonded in a single-bond geometry to one Os atom. The Ce–Os bond length is 2.60 Å. Os is bonded in a tetrahedral geometry to four equivalent Ce atoms.
DOI: 10.17188/1723226
title: Materials Data on Pd(NCl)2 by Materials Project

description: Pd(NCl)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pd(NCl)2 ribbon oriented in the (0, 1, 0) direction. Pd2+ is bonded in a 3-coordinate geometry to two N and one Cl1- atom. There is one shorter (1.83 Å) and one longer (1.89 Å) Pd–N bond length. The Pd–Cl bond length is 2.56 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 150 degrees geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.63 Å. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one N atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1723227
title: Materials Data on YInCu by Materials Project

description: YInCu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.00 Å) and one longer (3.08 Å) Y–Cu bond lengths. There are two shorter (3.20 Å) and four longer (3.33 Å) Y–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Cu–In bond lengths are 2.73 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Cu–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Cu atoms.
DOI: 10.17188/1723228
title: Materials Data on Li4FeNi5O12 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: 10.17188/1723229
title: Materials Data on Ba4PrMn3O12 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: 10.17188/1723230
title: Materials Data on Pu by Materials Project

description: Pu crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to four Pu atoms to form distorted corner-sharing PuPu4 trigonal pyramids. There are a spread of Pu–Pu bond distances ranging from 2.41–2.44 Å. In the second Pu site, Pu is bonded to four Pu atoms to form distorted corner-sharing PuPu4 trigonal pyramids. There are two shorter (2.34 Å) and one longer (2.43 Å) Pu–Pu bond lengths.
DOI: 10.17188/1723231
title: Materials Data on NdZrNO2 by Materials Project

description: NdZrNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.40–2.92 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.16 Å. There are two shorter (2.17 Å) and two longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms.
DOI: 10.17188/1723233
title: Materials Data on Cr(FeO2)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: 10.17188/1723234
title: Materials Data on ErH2C2SNO9 by Materials Project

description: (ErC2H2SO9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one ErC2H2SO9 framework. In the ErC2H2SO9 framework, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.52 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.23 Å. In the second C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom.
DOI: 10.17188/1723235
title: Materials Data on Cr3Sn2Sb3O16 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: 10.17188/1723236
title: Materials Data on K2CeAgI6 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: 10.17188/1723237
title: Materials Data on K2FeO4 by Materials Project

description: K2FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three O atoms. There are a spread of K–O bond distances ranging from 2.70–2.83 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.27 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Fe–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one Fe atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one Fe atom.
DOI: 10.17188/1723238
title: Materials Data on Ho2GaNi2 by Materials Project

description: Ho2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.83 Å) and four longer (2.95 Å) Ho–Ni bond lengths. There are two shorter (3.14 Å) and two longer (3.22 Å) Ho–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Ho, one Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.47 Å. Both Ni–Ga bond lengths are 2.54 Å. Ga is bonded to eight equivalent Ho and four equivalent Ni atoms to form a mixture of edge and face-sharing GaHo8Ni4 cuboctahedra.
DOI: 10.17188/1723239
title: Materials Data on BaSr3Mn4O12 by Materials Project

description: BaSr3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.80 Å) and six longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. All Sr–O bond lengths are 2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six MnO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sr–O bond distances ranging from 2.80–2.95 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Mn4+ atoms.
DOI: 10.17188/1723240
title: Materials Data on NdSbSe by Materials Project

description: NdSbSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 5-coordinate geometry to four equivalent Sb1- and five equivalent Se2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.41–3.47 Å. There are a spread of Nd–Se bond distances ranging from 3.05–3.09 Å. Sb1- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb1- atoms. There are a spread of Sb–Sb bond distances ranging from 2.93–3.07 Å. Se2- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids.
DOI: 10.17188/1723241
title: Materials Data on SnGe4Te4Se by Materials Project

description: SnGe4Te4Se is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sn2+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent Se2- atoms. All Sn–Te bond lengths are 3.47 Å. All Sn–Se bond lengths are 2.84 Å. There are four inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form GeTe3Se3 octahedra that share corners with three equivalent GeTe6 octahedra and edges with nine GeTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.84 Å) and two longer (2.85 Å) Ge–Te bond lengths. There are two shorter (3.11 Å) and one longer (3.12 Å) Ge–Se bond lengths. In the second Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ge–Te bond distances ranging from 2.84–3.25 Å. In the third Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ge–Te bond distances ranging from 2.84–3.25 Å. In the fourth Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ge–Te bond distances ranging from 2.84–3.25 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ge2+ atoms to form TeGe6 octahedra that share corners with three equivalent TeGe6 octahedra, corners with three equivalent SeSn3Ge3 octahedra, edges with three equivalent SeSn3Ge3 octahedra, and edges with nine TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. In the second Te2- site, Te2- is bonded to six Ge2+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Te2- site, Te2- is bonded to six Ge2+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fourth Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form distorted TeSn3Ge3 octahedra that share corners with three equivalent TeGe6 octahedra, corners with three equivalent SeSn3Ge3 octahedra, edges with three equivalent SeSn3Ge3 octahedra, and edges with nine TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. Se2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form SeSn3Ge3 octahedra that share corners with six TeGe6 octahedra, edges with six TeGe6 octahedra, and edges with six equivalent SeSn3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 7–14°.
DOI: 10.17188/1723242
title: Materials Data on Li4Fe3CuO8 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: 10.17188/1723243
title: Materials Data on MnAs3(PbO3)3 by Materials Project

description: MnAs3(PbO3)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–3.20 Å. There are three inequivalent As+3.33+ sites. In the first As+3.33+ site, As+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All As–O bond lengths are 1.83 Å. In the second As+3.33+ site, As+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.82 Å. In the third As+3.33+ site, As+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+3.33+ atom.
DOI: 10.17188/1723244
title: Materials Data on Li2Cr3BiO8 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: 10.17188/1723245
title: Materials Data on Sr3(NbN2)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