cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751505
title: Materials Data on CuSn3 by Materials Project

description: Sn3.0Cu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Sn atoms to form CuSn12 cuboctahedra that share corners with six equivalent CuSn12 cuboctahedra, corners with twelve equivalent SnCu4Sn8 cuboctahedra, edges with eighteen equivalent SnCu4Sn8 cuboctahedra, faces with eight equivalent CuSn12 cuboctahedra, and faces with twelve equivalent SnCu4Sn8 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.31 Å) Cu–Sn bond lengths. Sn is bonded to four equivalent Cu and eight equivalent Sn atoms to form distorted SnCu4Sn8 cuboctahedra that share corners with four equivalent CuSn12 cuboctahedra, corners with fourteen equivalent SnCu4Sn8 cuboctahedra, edges with six equivalent CuSn12 cuboctahedra, edges with twelve equivalent SnCu4Sn8 cuboctahedra, faces with four equivalent CuSn12 cuboctahedra, and faces with sixteen equivalent SnCu4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.19–3.42 Å.
DOI: 10.17188/1751506
title: Materials Data on Pr3Si11Pt23 by Materials Project

description: Pr3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr+3.33+ is bonded to eight equivalent Pt2- atoms to form distorted corner-sharing PrPt8 cuboctahedra. All Pr–Pt bond lengths are 3.17 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Pr+3.33+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–2.47 Å. In the third Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.
DOI: 10.5281/zenodo.4495893
title: All Circularized Bins

description: FASTA file of all contigs used in JORG paper.
DOI: 10.5281/zenodo.4495892
title: All Circularized Bins

description: FASTA file of all contigs used in JORG paper.
DOI: 10.17188/1751509
title: Materials Data on La5Mg41 by Materials Project

description: La5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted corner and face-sharing MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.24 Å. There are one shorter (3.42 Å) and one longer (3.50 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.53 Å. There are one shorter (3.68 Å) and one longer (3.72 Å) Mg–La bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two La atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.54 Å. There are one shorter (3.51 Å) and one longer (3.74 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two La atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.11 Å. There are one shorter (3.74 Å) and one longer (3.80 Å) Mg–La bond lengths. In the fifth Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of corner and face-sharing MgLa2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–La bond lengths are 3.73 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. The Mg–Mg bond length is 2.90 Å. The Mg–La bond length is 3.67 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three La atoms. Both Mg–Mg bond lengths are 3.27 Å. There are a spread of Mg–La bond distances ranging from 3.51–3.98 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to sixteen Mg atoms.
DOI: 10.17188/1751510
title: Materials Data on NaAg3 by Materials Project

description: NaAg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ag atoms to form a mixture of face and corner-sharing NaAg12 cuboctahedra. All Na–Ag bond lengths are 3.00 Å. Ag is bonded in a distorted square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1751511
title: Materials Data on Gd3Au by Materials Project

description: Gd3Au is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted square co-planar geometry to four equivalent Au atoms. All Gd–Au bond lengths are 3.40 Å. In the second Gd site, Gd is bonded in a distorted square co-planar geometry to four equivalent Au atoms. All Gd–Au bond lengths are 3.39 Å. Au is bonded to twelve Gd atoms to form a mixture of corner and face-sharing AuGd12 cuboctahedra.
DOI: 10.17188/1751512
title: Materials Data on Li2MnV3O8 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: 10.17188/1751513
title: Materials Data on Sr2CrOsO6 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: 10.17188/1751514
title: Materials Data on LiFePH2O5 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: 10.17188/1751515
title: Materials Data on LiVF5 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: 10.17188/1751516
title: Materials Data on Y(Ni2B)6 by Materials Project

description: Y(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Y–B bond distances ranging from 2.97–3.30 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a 3-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.58 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are one shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+ and eight Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1751517
title: Materials Data on NaCr2FeO10 by Materials Project

description: NaCr2FeO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cr–O bond distances ranging from 1.62–1.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Cr, and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cr, and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Na and one Cr atom.
DOI: 10.17188/1751518
title: Materials Data on TiFe11O16 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: 10.17188/1751519
title: Materials Data on LiCo5(P2O7)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: 10.17188/1751521
title: Materials Data on BaDyFe4O7 by Materials Project

description: BaDyFe4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent DyO6 octahedra. All Ba–O bond lengths are 3.22 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Dy–O bond lengths are 2.26 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent DyO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.96 Å) and one longer (2.02 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Dy3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1751522
title: Materials Data on Li6V3P8O29 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: 10.17188/1751524
title: Materials Data on AgSnAu2 by Materials Project

description: Au2AgSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2AgSn ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to one Ag and one Sn atom. The Au–Ag bond length is 2.65 Å. The Au–Sn bond length is 2.59 Å. Ag is bonded in a linear geometry to two equivalent Au atoms. Sn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1751525
title: Materials Data on K3Ce by Materials Project

description: K3Ce is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ce atoms to form KK8Ce4 cuboctahedra that share corners with twelve equivalent KK8Ce4 cuboctahedra, edges with eight equivalent KK8Ce4 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with ten equivalent KK8Ce4 cuboctahedra. There are four shorter (4.23 Å) and four longer (4.48 Å) K–K bond lengths. All K–Ce bond lengths are 4.48 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Ce atoms. All K–Ce bond lengths are 4.23 Å. Ce is bonded to twelve K atoms to form CeK12 cuboctahedra that share corners with four equivalent CeK12 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, edges with sixteen equivalent KK8Ce4 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with eight equivalent KK8Ce4 cuboctahedra.
DOI: 10.17188/1751527
title: Materials Data on Si3P3Ir by Materials Project

description: IrSi3P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ir5+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Ir5+, two Si4-, and one P+2.33+ atom to form distorted corner-sharing SiSi2PIr tetrahedra. There are one shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. The Si–P bond length is 2.30 Å. In the second Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.29 Å) and one longer (2.32 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.26 Å) and one longer (2.28 Å) Si–P bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a single-bond geometry to one Si4- atom. In the third P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms.
DOI: 10.17188/1751528
title: Materials Data on Y3Cr2(GaO4)3 by Materials Project

description: Y3Cr2(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.46 Å) Y–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Cr–O bond lengths are 2.03 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Cr3+, and one Ga3+ atom.
DOI: 10.17188/1751529
title: Materials Data on Yb(Ni2As)2 by Materials Project

description: YbNi4As2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent As3- atoms to form a mixture of corner and edge-sharing YbAs6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.88 Å) and four longer (2.90 Å) Yb–As bond lengths. Ni1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Ni–As bond lengths. As3- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six equivalent Ni1+ atoms.
DOI: 10.17188/1751530
title: Materials Data on Sr4SiP4 by Materials Project

description: Sr4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Sr–Si bond length is 3.15 Å. There are three shorter (3.15 Å) and three longer (3.22 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Sr–Si bond length is 3.13 Å. There are a spread of Sr–P bond distances ranging from 3.11–3.23 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Sr2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.29 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Sr2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.28 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4- atom.
DOI: 10.17188/1751531
title: Materials Data on CaMgZn by Materials Project

description: MgZnCa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, seven Mg, and five Zn atoms. There are one shorter (3.57 Å) and two longer (3.62 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.51 Å. There are a spread of Ca–Zn bond distances ranging from 3.32–3.54 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, five Mg, and seven Zn atoms. The Ca–Ca bond length is 3.44 Å. There are a spread of Ca–Mg bond distances ranging from 3.36–3.54 Å. There are a spread of Ca–Zn bond distances ranging from 3.39–3.51 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Ca, two equivalent Mg, and four Zn atoms to form distorted MgCa6Mg2Zn4 cuboctahedra that share corners with two equivalent ZnCa6Mg6 cuboctahedra, corners with four equivalent MgCa6Mg4Zn2 cuboctahedra, edges with six equivalent MgCa6Mg2Zn4 cuboctahedra, faces with three equivalent ZnCa6Mg6 cuboctahedra, and faces with eight MgCa6Mg2Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–3.06 Å. In the second Mg site, Mg is bonded to six Ca, four Mg, and two equivalent Zn atoms to form distorted MgCa6Mg4Zn2 cuboctahedra that share corners with eight MgCa6Mg2Zn4 cuboctahedra, edges with two equivalent MgCa6Mg4Zn2 cuboctahedra, faces with four equivalent ZnCa6Mg6 cuboctahedra, and faces with ten MgCa6Mg2Zn4 cuboctahedra. There are one shorter (2.93 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are one shorter (2.85 Å) and one longer (3.00 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ca and six Mg atoms to form distorted ZnCa6Mg6 cuboctahedra that share corners with four equivalent MgCa6Mg2Zn4 cuboctahedra, corners with four equivalent ZnCa6Mg6 cuboctahedra, edges with two equivalent ZnCa6Mg6 cuboctahedra, and faces with fourteen MgCa6Mg2Zn4 cuboctahedra. In the second Zn site, Zn is bonded in a 2-coordinate geometry to six Ca, two equivalent Mg, and two Zn atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to six Ca, two equivalent Mg, and two equivalent Zn atoms.
DOI: 10.17188/1751532
title: Materials Data on O2 by Materials Project

description: O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.83 Å) O–O bond length. In the second O site, O is bonded in a T-shaped geometry to three O atoms. Both O–O bond lengths are 1.73 Å.
DOI: 10.17188/1751533
title: Materials Data on CsK2TaF6 by Materials Project

description: (K)2CsTaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsTaF6 framework. In the CsTaF6 framework, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.86 Å. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.06 Å. F1- is bonded in a distorted linear geometry to one Cs1+ and one Ta3+ atom.
DOI: 10.17188/1751534
title: Materials Data on Li4Fe3CoO8 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: 10.17188/1751535
title: Materials Data on Li4Cr3NiO8 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