cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276624
title: Materials Data on Ca51W12N56O3 (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: 10.17188/1276625
title: Materials Data on Na4Ni3P4O15 (SG:33) 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: 10.17188/1276627
title: Materials Data on Fe4(P2O7)3 (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: 10.17188/1276628
title: Materials Data on Te4Mo(OF4)5 (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: 10.17188/1276629
title: Materials Data on Eu6Mo10O39 (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: 10.17188/1276630
title: Materials Data on SrCuO2 by Materials Project

description: SrCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.70 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with four equivalent OSr5Cu octahedra, corners with seven equivalent OSr2Cu3 trigonal bipyramids, edges with eight equivalent OSr5Cu octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form OSr2Cu3 trigonal bipyramids that share corners with seven equivalent OSr5Cu octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1276631
title: Materials Data on Nd6Mo10O39 (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: 10.17188/1276632
title: Materials Data on Rb2Cr5F17 (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: 10.17188/1276633
title: Materials Data on MnP3H12NO7 (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: 10.17188/1276635
title: Materials Data on K2U(MoO5)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: 10.17188/1276636
title: Materials Data on Li2Ni(SO4)2 (SG:61) 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: 10.17188/1276637
title: Materials Data on Er10W2O21 (SG:60) 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: 10.17188/1276638
title: Materials Data on VPPbO6 (SG:62) 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: 10.17188/1276639
title: Materials Data on Fe3SiP5O19 (SG:173) 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: 10.17188/1276641
title: Materials Data on Ba(FeO2)2 (SG:62) 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: 10.17188/1276642
title: Materials Data on V2P2O9 (SG:29) 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: 10.17188/1276643
title: Materials Data on Na2FeCuF7 (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: 10.17188/1276644
title: Materials Data on KVCdO4 (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: 10.17188/1276645
title: Materials Data on V3SiP5O19 (SG:173) 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: 10.17188/1276647
title: Materials Data on Mn13Si2SbO24 (SG:157) 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: 10.17188/1276648
title: Materials Data on Na9V14O35 (SG:13) 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: 10.17188/1276649
title: Materials Data on Na5LiMn2O8 (SG:62) 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: 10.17188/1276650
title: Materials Data on SbPb2S2I3 by Materials Project

description: Pb2SbS2I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three S2- and five I1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.03 Å. There are a spread of Pb–I bond distances ranging from 3.38–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to two S2- and six I1- atoms. There are one shorter (2.87 Å) and one longer (3.24 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.13–4.02 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two I1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.60 Å. There are one shorter (3.39 Å) and one longer (3.59 Å) Sb–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to three Pb2+ atoms.
DOI: 10.17188/1276651
title: Materials Data on Nd5Ti4FeO17 (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: 10.17188/1276652
title: Materials Data on V2B(PO4)3 (SG:176) 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: 10.17188/1276654
title: Materials Data on Cu2SeO4 by Materials Project

description: Cu2OSeO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.11 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom.
DOI: 10.17188/1276655
title: Materials Data on K2V3P4O17 (SG:33) 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: 10.17188/1276656
title: Materials Data on La2(MoO4)3 (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: 10.17188/1276657
title: Materials Data on YbZr6(PO4)9 by Materials Project

description: YbZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Yb3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Yb–O bond lengths are 2.41 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1276658
title: Materials Data on Ca4Al6MoO16 (SG:41) 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: 10.17188/1276659
title: Materials Data on Ca2MnFeO5 (SG:62) 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: 10.17188/1276660
title: Materials Data on CrC by Materials Project

description: CrC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent C3- atoms to form a mixture of edge and corner-sharing CrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–C bond lengths are 2.05 Å. C3- is bonded to six equivalent Cr3+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276661
title: Materials Data on SrMn5(SO4)6 (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: 10.17188/1276662
title: Materials Data on K3Mo12PO40 (SG:224) 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: 10.17188/1276663
title: Materials Data on Cs4Tc6S13 by Materials Project

description: Cs4Tc6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.99 Å. There are a spread of Cs–S bond distances ranging from 3.41–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.37–3.69 Å. There are three inequivalent Tc+3.67+ sites. In the first Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.58 Å. In the second Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.38–2.48 Å. In the third Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Tc+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tc+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tc+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+ and one Tc+3.67+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Tc+3.67+, and one S2- atom. The S–S bond length is 2.13 Å.
DOI: 10.17188/1276665
title: Materials Data on KSrNb2O6F by Materials Project

description: KSrNb2O6F crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.77 Å) and four longer (2.87 Å) K–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.67 Å. In the second Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.74 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.86 Å. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.79–2.02 Å. The Nb–F bond length is 2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.77 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.75 Å. F1- is bonded in a 6-coordinate geometry to four Sr2+, two equivalent Nb5+, and eight O2- atoms.
DOI: 10.17188/1276666
title: Materials Data on Sm32O21 by Materials Project

description: Sm32O21 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Sm sites. In the first Sm site, Sm is bonded in a trigonal non-coplanar geometry to three O atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Sm–O bond lengths. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Sm–O bond lengths are 2.31 Å. In the third Sm site, Sm is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Sm–O bond lengths are 2.37 Å. In the fourth Sm site, Sm is bonded in a bent 120 degrees geometry to one Sm and two equivalent O atoms. The Sm–Sm bond length is 3.75 Å. Both Sm–O bond lengths are 2.32 Å. In the fifth Sm site, Sm is bonded in a trigonal non-coplanar geometry to one Sm and three O atoms. The Sm–Sm bond length is 3.95 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.35 Å. In the sixth Sm site, Sm is bonded to twelve Sm atoms to form SmSm12 cuboctahedra that share corners with six equivalent OSm4 tetrahedra and edges with twelve OSm4 tetrahedra. All Sm–Sm bond lengths are 3.87 Å. In the seventh Sm site, Sm is bonded in a tetrahedral geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.40 Å. In the eighth Sm site, Sm is bonded in a water-like geometry to two O atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) Sm–O bond lengths. In the ninth Sm site, Sm is bonded in a water-like geometry to one Sm and two equivalent O atoms. Both Sm–O bond lengths are 2.32 Å. In the tenth Sm site, Sm is bonded in a trigonal non-coplanar geometry to three O atoms. There are one shorter (2.30 Å) and two longer (2.33 Å) Sm–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with eight OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the second O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share a cornercorner with one SmSm12 cuboctahedra and corners with seven OSm4 tetrahedra. In the third O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with seven OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the fourth O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with eight OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the fifth O site, O is bonded to four Sm atoms to form corner-sharing OSm4 tetrahedra.