cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751564
title: Materials Data on HfPt4 by Materials Project

description: HfPt4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to twelve Pt1- atoms to form HfPt12 cuboctahedra that share corners with four equivalent PtPt12 cuboctahedra, corners with eight HfPt12 cuboctahedra, edges with four equivalent PtPt12 cuboctahedra, a faceface with one PtPt12 cuboctahedra, and faces with five HfPt12 cuboctahedra. There are a spread of Hf–Pt bond distances ranging from 2.78–2.90 Å. In the second Hf4+ site, Hf4+ is bonded to twelve Pt1- atoms to form a mixture of corner and face-sharing HfPt12 cuboctahedra. There are a spread of Hf–Pt bond distances ranging from 2.83–2.85 Å. There are seven inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded to twelve Pt1- atoms to form PtPt12 cuboctahedra that share corners with four equivalent PtPt12 cuboctahedra, edges with eight equivalent HfPt12 cuboctahedra, and faces with eight PtPt12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.87 Å) Pt–Pt bond lengths. In the second Pt1- site, Pt1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf4+ atoms. In the third Pt1- site, Pt1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf4+ atoms. In the fourth Pt1- site, Pt1- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ and four Pt1- atoms. Both Pt–Pt bond lengths are 2.87 Å. In the fifth Pt1- site, Pt1- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the sixth Pt1- site, Pt1- is bonded in a distorted square co-planar geometry to four equivalent Hf4+ atoms. In the seventh Pt1- site, Pt1- is bonded to twelve Pt1- atoms to form PtPt12 cuboctahedra that share corners with four equivalent PtPt12 cuboctahedra, corners with eight equivalent HfPt12 cuboctahedra, faces with two equivalent HfPt12 cuboctahedra, and faces with eight PtPt12 cuboctahedra.
DOI: 10.17188/1751565
title: Materials Data on Li6FeO4F 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: 10.17188/1751566
title: Materials Data on RbLa2Ti3O9 by Materials Project

description: RbLa2Ti3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with six equivalent RbO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.81 Å) and six longer (2.90 Å) Rb–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent RbO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent RbO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.82 Å. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent RbO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Ti–O bond lengths are 1.98 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent RbO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is three shorter (1.97 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, three equivalent La3+, and two Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+, two equivalent La3+, and two equivalent Ti+3.67+ atoms.
DOI: 10.17188/1751567
title: Materials Data on Zn2IrPd by Materials Project

description: IrPdZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two IrPdZn2 ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Zn atoms. Both Ir–Zn bond lengths are 2.42 Å. Pd is bonded in a linear geometry to two equivalent Zn atoms. Both Pd–Zn bond lengths are 2.43 Å. Zn is bonded in a linear geometry to one Ir and one Pd atom.
DOI: 10.17188/1751568
title: Materials Data on HgCSN3Cl2 by Materials Project

description: HgCN3SCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgCN3SCl2 ribbons oriented in the (0, 1, 0) direction. Hg1+ is bonded in a 5-coordinate geometry to one N+0.33-, one S2-, and three Cl1- atoms. The Hg–N bond length is 3.15 Å. The Hg–S bond length is 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.39–3.43 Å. C4+ is bonded in a distorted linear geometry to one N+0.33- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Hg1+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 2-coordinate geometry to one Hg1+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg1+ atoms.
DOI: 10.17188/1751569
title: Materials Data on LiMnH6O7 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: 10.17188/1751570
title: Materials Data on Li11V12(CoO8)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: 10.17188/1751571
title: Materials Data on Li5Fe5(PO4)6 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: 10.17188/1751572
title: Materials Data on Hg2Mo2O7 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: 10.17188/1751573
title: Materials Data on LiMnO2 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: 10.17188/1751574
title: Materials Data on In2O3 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: 10.17188/1751576
title: Materials Data on MnP4O11 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: 10.17188/1751577
title: Materials Data on LiMn2O3F 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: 10.17188/1751578
title: Materials Data on Li2ZnGa by Materials Project

description: Li2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2ZnGa ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Zn and one Ga atom. The Li–Zn bond length is 2.74 Å. The Li–Ga bond length is 2.72 Å. Zn is bonded in a linear geometry to two equivalent Li atoms. Ga is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1751579
title: Materials Data on WI2 by Materials Project

description: WI2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WI2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are four shorter (2.83 Å) and one longer (2.84 Å) W–I bond lengths. In the second W2+ site, W2+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.96 Å. In the third W2+ site, W2+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.96 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two W2+ atoms. In the second I1- site, I1- is bonded in a 11-coordinate geometry to three W2+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one W2+ atom. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to three W2+ atoms.
DOI: 10.17188/1751581
title: Materials Data on SrLa(CoO3)2 by Materials Project

description: SrLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Sr–O bond lengths are 2.70 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.70 Å. Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1751582
title: Materials Data on Na6Te(PO5)6 by Materials Project

description: Na6Te(PO5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.50–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Te–O bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in an L-shaped geometry to two Na atoms. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Te atom.
DOI: 10.17188/1751583
title: Materials Data on Nb(ZnGa)3 by Materials Project

description: Nb(ZnGa)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb is bonded to six equivalent Zn and six equivalent Ga atoms to form corner-sharing NbZn6Ga6 cuboctahedra. All Nb–Zn bond lengths are 2.82 Å. All Nb–Ga bond lengths are 2.74 Å. Zn is bonded in a distorted q6 geometry to two equivalent Nb, four equivalent Zn, and four equivalent Ga atoms. All Zn–Zn bond lengths are 2.74 Å. All Zn–Ga bond lengths are 2.82 Å. Ga is bonded in a distorted q6 geometry to two equivalent Nb, four equivalent Zn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å.
DOI: 10.17188/1751584
title: Materials Data on BePbF4 by Materials Project

description: BePbF4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BePbF4 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Pb2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Pb–F bond distances ranging from 2.34–2.48 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Pb2+ atom.
DOI: 10.17188/1751585
title: Materials Data on Mg14BiC by Materials Project

description: Mg14CBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one C, and one Bi atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–C bond length is 2.13 Å. The Mg–Bi bond length is 3.15 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.30 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Bi atom. There are one shorter (3.13 Å) and one longer (3.20 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.16 Å. In the sixth Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. The Mg–C bond length is 2.22 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to nine Mg atoms. C is bonded in a square pyramidal geometry to four Mg and one Bi atom. The C–Bi bond length is 2.50 Å. Bi is bonded in a 1-coordinate geometry to six Mg and one C atom.
DOI: 10.17188/1751586
title: Materials Data on LiSbSe2 by Materials Project

description: LiSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Li–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeLi2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Sb3+ atoms to form SeLi4Sb2 octahedra that share corners with six equivalent SeLi4Sb2 octahedra and edges with twelve SeLi2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751587
title: Materials Data on InNiAg2F7 by Materials Project

description: NiAg2InF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ni–F bond distances ranging from 1.99–2.05 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.51–2.92 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.11 Å) and two longer (2.13 Å) In–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ag1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FInAg3 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Ni2+, two Ag1+, and one In3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Ni2+, two Ag1+, and one In3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to three Ag1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FInAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1751588
title: Materials Data on TiMo2W by Materials Project

description: TiWMo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Mo atoms. All Ti–W bond lengths are 3.17 Å. All Ti–Mo bond lengths are 2.74 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Mo atoms. All W–Mo bond lengths are 2.74 Å. Mo is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent W atoms.
DOI: 10.17188/1751589
title: Materials Data on Mn2Nb4Zn3O16 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: 10.17188/1751590
title: Materials Data on Tm(Mg4Al3)4 by Materials Project

description: Tm(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Tm, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Tm bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Tm, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.30 Å. The Mg–Tm bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.06 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Tm, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Tm bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.34 Å. Tm is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. All Tm–Al bond lengths are 3.21 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Tm, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Tm, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1751592
title: Materials Data on V6O5F19 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: 10.17188/1751593
title: Materials Data on SrCa7Mn6Cr2O21 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