cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297174
title: Materials Data on Li2VF6 (SG: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: 10.17188/1297175
title: Materials Data on LiVF4 (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: 10.17188/1297176
title: Materials Data on LiVF6 (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: 10.17188/1297177
title: Materials Data on VSn(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: 10.17188/1297178
title: Materials Data on LiV2F7 (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: 10.17188/1297179
title: Materials Data on Li7MnO5F (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: 10.17188/1297180
title: Materials Data on Li2VF7 (SG:44) 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: 10.17188/1297181
title: Materials Data on LiVF6 (SG:149) 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: 10.17188/1297182
title: Materials Data on LiMnF5 (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: 10.17188/1297184
title: Materials Data on Mn2O2F3 (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: 10.17188/1297185
title: Materials Data on Li4Fe3Co2Ni3O16 (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: 10.17188/1297186
title: Materials Data on LiVSiO4 by Materials Project

description: LiVSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom.
DOI: 10.17188/1297187
title: Materials Data on LiMnOF2 (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: 10.17188/1297188
title: Materials Data on LiVF5 by Materials Project

description: LiVF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Li–F bond distances ranging from 1.91–1.98 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–F bond distances ranging from 1.85–1.93 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1297189
title: Materials Data on LiVF6 (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: 10.17188/1297190
title: Materials Data on Li4MnO2F3 (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: 10.7910/dvn/al9y0z
title: LSU_ThermalVirtualBuildingExperiment

description: Testing ontology
DOI: 10.17188/1297191
title: Materials Data on Li4Mn3OF11 (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: 10.17188/1297192
title: Materials Data on Sn4P2O9 by Materials Project

description: Sn4P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four PO4 tetrahedra, edges with two equivalent SnO5 square pyramids, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.19–2.65 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four equivalent SnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.10–2.55 Å. In the third Sn2+ site, Sn2+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with four PO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, an edgeedge with one SnO5 square pyramid, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.29–2.57 Å. 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 equivalent SnO5 square pyramids, corners with three equivalent SnO5 trigonal bipyramids, and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO5 square pyramids, a cornercorner with one SnO5 trigonal bipyramid, and corners with two equivalent SnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1297194
title: Materials Data on Mn5O7F (SG:160) 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: 10.17188/1297195
title: Materials Data on Li5V3P8O29 (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: 10.17188/1297196
title: Materials Data on LiVF6 (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: 10.17188/1297197
title: Materials Data on LiVF6 (SG:36) 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: 10.17188/1297198
title: Materials Data on K3Li2Nb5O15 by Materials Project

description: K3Li2Nb5O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.35 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Nb–O bond distances ranging from 1.87–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Li1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Nb5+ atoms.
DOI: 10.17188/1297199
title: Materials Data on Li4VF8 (SG:3) 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: 10.17188/1297200
title: Materials Data on Li2MnF5 by Materials Project

description: Li2MnF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–F bond distances ranging from 1.91–1.99 Å. Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with eight equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mn3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Mn3+ atom.
DOI: 10.17188/1297201
title: Materials Data on MnCd4O5 (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: 10.17188/1297202
title: Materials Data on Sn(PO3)2 by Materials Project

description: SnOP2O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two SnOP2O5 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom.
DOI: 10.6084/m9.figshare.13668593
title: Test cases for the 2021 PIVlab paper in Journal of Open Research Software

description: Test cases from the publication (link and DOI will be provided as soon as the manuscript is published).
DOI: 10.17188/1297203
title: Materials Data on Li3VF8 (SG:21) 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: 10.17188/1297204
title: Materials Data on Li3VF8 (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: 10.17188/1297205
title: Materials Data on LiVF4 (SG:10) 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: 10.17188/1297206
title: Materials Data on LiVF4 (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: 10.17188/1297207
title: Materials Data on LiVF5 by Materials Project

description: LiVF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–F bond distances ranging from 1.83–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1297208
title: Materials Data on K6Na2MnH24(WO6)6 by Materials Project

description: K6Na2MnH24(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.01 Å. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.42 Å) Na–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share an edgeedge with one MnO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.80–2.16 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent WO6 octahedra. All Mn–O bond lengths are 1.97 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent W6+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two equivalent H1+ atoms.