cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312531
title: Materials Data on Li7(CoO3)2 (SG:15) 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: 10.17188/1312532
title: Materials Data on MnPO4F (SG:14) 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: 10.17188/1312533
title: Materials Data on CrSbO4 (SG:74) 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: 10.17188/1312534
title: Materials Data on Li3V(BO3)2 (SG: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: 10.17188/1312535
title: Materials Data on LiMnNbO4 (SG:95) 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: 10.17188/1312537
title: Materials Data on Li2VFeO4 (SG:119) 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: 10.17188/1312538
title: Materials Data on FeSb(PO4)2 (SG:11) 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: 10.17188/1312539
title: Materials Data on LiCr(SO4)2 (SG:1) 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: 10.17188/1312540
title: Materials Data on Nb3Fe(PO4)6 (SG:146) 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: 10.17188/1312541
title: Materials Data on VPO4 (SG:167) 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: 10.17188/1312542
title: Materials Data on LiMnF3 (SG:194) 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: 10.17188/1312543
title: Materials Data on CrCu(PO4)2 (SG:11) 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: 10.17188/1312544
title: Materials Data on Li2MnV4NiO12 (SG:5) 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: 10.17188/1312545
title: Materials Data on CrFe(PO4)2 (SG:11) 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: 10.17188/1312546
title: Materials Data on Na3CoO3 (SG:63) 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: 10.17188/1312547
title: Materials Data on Li2VO3 (SG:12) 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: 10.17188/1312548
title: Materials Data on Mn6P4H2O17 (SG:9) 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: 10.17188/1312549
title: Materials Data on Li3Cr4(PO4)6 (SG:1) 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: 10.17188/1312550
title: Materials Data on Cr3(CoO6)2 (SG:14) 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: 10.17188/1312551
title: Materials Data on Li3Ni2(PO3)7 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: 10.17188/1312552
title: Materials Data on Li15Mn15SiO32 (SG:1) 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: 10.17188/1312553
title: Materials Data on LiNi(PO3)4 (SG:15) 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: 10.17188/1312554
title: Materials Data on Na6(WO3)7 (SG:148) 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: 10.17188/1312555
title: Materials Data on MnS2(NO7)2 (SG:14) 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: 10.17188/1312556
title: Materials Data on LiNi(PO3)4 (SG:14) 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: 10.17188/1312557
title: Materials Data on Li3Fe(PO4)2 (SG:147) 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: 10.17188/1312558
title: Materials Data on Mn3VSn2(PO4)6 (SG:146) 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: 10.17188/1312577
title: Materials Data on Li4Mn5Ni(PO4)6 (SG:1) 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: 10.17188/1312578
title: Materials Data on Mn15O32 (SG:12) 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: 10.17188/1312579
title: Materials Data on Li3Ti2VO6 (SG:12) 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: 10.17188/1312580
title: Materials Data on V3CoO8 (SG: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: 10.17188/1312581
title: Materials Data on V4GeS8 by Materials Project

description: V4GeS8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are two shorter (2.29 Å) and two longer (2.30 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second S2- site, S2- is bonded to three V3+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth S2- site, S2- is bonded to three V3+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra.
DOI: 10.17188/1312582
title: Materials Data on Li2TiCr3O8 (SG:212) 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: 10.17188/1312583
title: Materials Data on MnCo3O8 (SG:212) 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: 10.17188/1312584
title: Materials Data on La18Ni12O41 (SG:8) 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: 10.17188/1312585
title: Materials Data on V4GeSe8 by Materials Project

description: V4GeSe8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with three equivalent GeSe4 tetrahedra and edges with six equivalent VSe6 octahedra. There are three shorter (2.43 Å) and three longer (2.70 Å) V–Se bond lengths. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 66°. All Ge–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent V3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent V3+ and one Ge4+ atom to form a mixture of corner and edge-sharing SeV3Ge tetrahedra.
DOI: 10.17188/1312586
title: Materials Data on Li6Mn9O20 (SG:12) 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: 10.17188/1312587
title: Materials Data on TaAl3 by Materials Project

description: Al3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa4Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.88 Å) Ta–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with six equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the second Al site, Al is bonded to four equivalent Ta and eight Al atoms to form AlTa4Al8 cuboctahedra that share corners with twelve equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1312588
title: Materials Data on MnPSe3 by Materials Project

description: MnPSe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three MnPSe3 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent Se2- atoms to form edge-sharing MnSe6 octahedra. There are three shorter (2.73 Å) and three longer (2.74 Å) Mn–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one P4+ atom.
DOI: 10.17188/1312589
title: Materials Data on K3Na(SeO4)2 by Materials Project

description: K3Na(SeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 3.00 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.22 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.41 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Se6+ atom.
DOI: 10.17188/1312590
title: Materials Data on ScBO3 by Materials Project

description: ScBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Sc–O bond lengths are 2.15 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one B3+ atom.
DOI: 10.17188/1312591
title: Materials Data on Be by Materials Project

description: Be is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be is bonded to twelve equivalent Be atoms to form a mixture of corner, edge, and face-sharing BeBe12 cuboctahedra. There are six shorter (2.21 Å) and six longer (2.26 Å) Be–Be bond lengths.
DOI: 10.17188/1312592
title: Materials Data on TlN3 by Materials Project

description: TlN3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. All Tl–N bond lengths are 3.10 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
DOI: 10.17188/1312593
title: Materials Data on K2Au3 by Materials Project

description: K2Au3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to ten Au atoms. There are a spread of K–Au bond distances ranging from 3.43–3.99 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to eight equivalent K and four equivalent Au atoms to form a mixture of distorted face and edge-sharing AuK8Au4 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six equivalent K and four Au atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Au–Au bond lengths.
DOI: 10.17188/1312594
title: Materials Data on LiGaGeO4 by Materials Project

description: LiGaGeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1312595
title: Materials Data on Na3SbSe4 by Materials Project

description: Na3SbSe4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.11 Å) and four longer (3.60 Å) Na–Se bond lengths. Sb5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Sb–Se bond lengths are 2.52 Å. Se2- is bonded in a 4-coordinate geometry to six equivalent Na1+ and one Sb5+ atom.
DOI: 10.17188/1312596
title: Materials Data on K3SbSe4 by Materials Project

description: K3SbSe4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.74 Å. Sb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.51 Å) and three longer (2.53 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five equivalent K1+ and one Sb5+ atom. In the second Se2- site, Se2- is bonded in a trigonal pyramidal geometry to three equivalent K1+ and one Sb5+ atom.