cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733799
title: Materials Data on CrHg3F6 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: 10.17188/1733800
title: Materials Data on Al27V by Materials Project

description: V(Al)27 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of twenty-four aluminum molecules, eight vanadium molecules, and one Al framework. In the Al framework, there are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted T-shaped geometry to three Al atoms. There are two shorter (2.49 Å) and one longer (2.63 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a rectangular see-saw-like geometry to four Al atoms. Both Al–Al bond lengths are 2.58 Å.
DOI: 10.17188/1733801
title: Materials Data on Pr2Te(Mo3O23)2 by Materials Project

description: Pr2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Pr2Te(MoO7)6 sheet oriented in the (0, 0, 1) direction. In the Pr2Te(MoO7)6 sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.21–2.80 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.59 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.55 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.38 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.12 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one O atom. The O–O bond length is 1.41 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.35 Å) O–O bond length. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mo, one Te, and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in an L-shaped geometry to one Pr and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1733802
title: Materials Data on NiH2SeO5 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: 10.17188/1733803
title: Materials Data on LuFe2Co2B by Materials Project

description: LuFe2Co2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Lu–Fe bond lengths are 2.89 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six equivalent B atoms. All Lu–Fe bond lengths are 2.92 Å. There are six shorter (2.88 Å) and two longer (2.91 Å) Lu–Co bond lengths. There are four shorter (2.88 Å) and two longer (2.91 Å) Lu–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–B bond lengths are 2.07 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.42–2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms.
DOI: 10.17188/1733804
title: Materials Data on K2Zn2Cu(SO)2 by Materials Project

description: K2CuO2(ZnS)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two K2CuO2 sheets oriented in the (0, 0, 1) direction and two ZnS sheets oriented in the (0, 0, 1) direction. In each K2CuO2 sheet, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. O2- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of edge, corner, and face-sharing OK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In each ZnS sheet, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Zn2+ atoms.
DOI: 10.17188/1733805
title: Materials Data on Al2Si2O9 by Materials Project

description: Al2Si2O9 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Al2Si2O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a water-like geometry to two Al atoms. In the ninth O site, O is bonded in a water-like geometry to two Al atoms.
DOI: 10.17188/1733806
title: Materials Data on Rb2YHgI6 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: 10.17188/1733807
title: Materials Data on KCu3SiSe4 by Materials Project

description: KCu3SiSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 3.04 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent SiSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Si–Se bond lengths are 2.27 Å. Se2- is bonded to one K1+, three equivalent Cu1+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeKCu3Si trigonal bipyramids.
DOI: 10.17188/1733808
title: Materials Data on Mn3(OF3)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: 10.17188/1733809
title: Materials Data on Li8PSe6 by Materials Project

description: Li8PSe6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.46–2.85 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–2.98 Å. P4+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All P–Se bond lengths are 2.36 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to eight Li1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.
DOI: 10.17188/1733811
title: Materials Data on Y(CuSn)2 by Materials Project

description: Y(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.37 Å) Y–Cu bond lengths. There are four shorter (3.30 Å) and four longer (3.57 Å) Y–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are one shorter (2.48 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Y and four equivalent Cu atoms to form a mixture of distorted face and edge-sharing SnY4Cu4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Y and five Cu atoms.
DOI: 10.17188/1733812
title: Materials Data on Re3Se4O8F by Materials Project

description: Re3Se4O8F is Modderite-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two Re3Se4O8F clusters. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded in a distorted single-bond geometry to four Se+0.50- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.51–2.56 Å. The Re–F bond length is 1.99 Å. In the second Re+6.33+ site, Re+6.33+ is bonded in a distorted single-bond geometry to four Se+0.50- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.64 Å. The Re–O bond length is 1.73 Å. In the third Re+6.33+ site, Re+6.33+ is bonded in a distorted single-bond geometry to four Se+0.50- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.52–2.60 Å. The Re–O bond length is 1.74 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 12-coordinate geometry to three Re+6.33+, eight O2-, and one F1- atom. There are a spread of Se–O bond distances ranging from 3.06–3.58 Å. The Se–F bond length is 3.06 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Re+6.33+ atoms. In the third Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Re+6.33+ atoms. In the fourth Se+0.50- site, Se+0.50- is bonded in a 9-coordinate geometry to three Re+6.33+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se+0.50- and one O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se+0.50- and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and one Se+0.50- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and one Se+0.50- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se+0.50- and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Se+0.50- and one O2- atom. The O–O bond length is 1.23 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se+0.50- and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+0.50- and one O2- atom. F1- is bonded in a single-bond geometry to one Re+6.33+ and one Se+0.50- atom.
DOI: 10.17188/1733813
title: Materials Data on MgCuPd2 by Materials Project

description: MgPd2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPd2Cu ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.50 Å. Pd is bonded in a linear geometry to one Mg and one Cu atom. The Pd–Cu bond length is 2.39 Å. Cu is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1733814
title: Materials Data on Ba2SmMoO6 by Materials Project

description: Ba2SmMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SmO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.15 Å. Sm2+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.30 Å) and two longer (2.31 Å) Sm–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is two shorter (1.95 Å) and four longer (2.04 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Sm2+, and one Mo6+ atom.
DOI: 10.6073/pasta/4248976b7a4fb0224134aaf4ff9f7ad9
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 11 meteorological station: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at 10 cm at CSIS Block-11. Collection of soil volumetric water content data at Jornada LTER Cross-scale Interactions Study (CSIS) blocks, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Soil volumetric water content is measured at 10 cm depth at 3 locations at each of the 4 plots per block. The locations in each plot are under bare soil, under perennial grass, and under shrub. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are recorded every 30 minutes at an automated meteorological station installed at Jornada LTER CSIS Block-11 site. This is an ONGOING dataset.
DOI: 10.17188/1733815
title: Materials Data on PbS by Materials Project

description: PbS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Pb–S bond distances ranging from 2.86–3.23 Å. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°.
DOI: 10.17188/1733816
title: Materials Data on Fe3Ni2P6WO24 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: 10.17188/1733817
title: Materials Data on TiAl2Cr3C2 by Materials Project

description: TiCr3Al2C2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–C bond lengths are 2.08 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.70 Å. All Cr–C bond lengths are 1.96 Å. In the second Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.67 Å. All Cr–C bond lengths are 1.98 Å. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.64 Å. All Cr–C bond lengths are 1.97 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Cr and six equivalent Al atoms to form AlAl6Cr6 cuboctahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, corners with six CTi3Cr3 octahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, edges with six CTi3Cr3 octahedra, and faces with six equivalent AlAl6Cr6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to three equivalent Ti, three equivalent Cr, and six equivalent Al atoms to form AlTi3Al6Cr3 cuboctahedra that share corners with six equivalent AlTi3Al6Cr3 cuboctahedra, corners with six CTi3Cr3 octahedra, edges with six equivalent AlTi3Al6Cr3 cuboctahedra, edges with six CTi3Cr3 octahedra, and faces with six equivalent AlTi3Al6Cr3 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Al–Al bond lengths are 2.90 Å. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Cr atoms to form CTi3Cr3 octahedra that share corners with six AlAl6Cr6 cuboctahedra, edges with six AlAl6Cr6 cuboctahedra, and edges with six equivalent CTi3Cr3 octahedra. In the second C site, C is bonded to six Cr atoms to form CCr6 octahedra that share corners with six AlAl6Cr6 cuboctahedra, edges with six AlAl6Cr6 cuboctahedra, and edges with six equivalent CCr6 octahedra.
DOI: 10.17188/1733818
title: Materials Data on AmB6 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: 10.17188/1733819
title: Materials Data on Nd(Al10Cr)2 by Materials Project

description: Nd(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Cr and twelve equivalent Al atoms. All Nd–Cr bond lengths are 3.20 Å. All Nd–Al bond lengths are 3.23 Å. Cr is bonded in a 2-coordinate geometry to two equivalent Nd and twelve equivalent Al atoms. All Cr–Al bond lengths are 3.13 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form a mixture of distorted corner, edge, and face-sharing AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.62–2.93 Å. In the second Al site, Al is bonded to twelve Al atoms to form a mixture of corner, edge, and face-sharing AlAl12 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to one Nd, two equivalent Cr, and nine Al atoms to form a mixture of corner, edge, and face-sharing AlNdAl9Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–3.00 Å.
DOI: 10.17188/1733820
title: Materials Data on Ta2O5 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: 10.17188/1733821
title: Materials Data on Li4VFe3O8 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