cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292935
title: Materials Data on Li2V2FeO6 (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: 10.17188/1292936
title: Materials Data on LiFeSiO4 (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: 10.17188/1292937
title: Materials Data on LiNiSnO4 (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: 10.17188/1292938
title: Materials Data on Li2Fe2Si2O7 (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: 10.17188/1292939
title: Materials Data on Li2Ti2Mn3O10 (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: 10.17188/1292940
title: Materials Data on Li3Co2(SiO4)2 (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: 10.17188/1292941
title: Materials Data on Li2Mn5(FeO6)2 (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: 10.17188/1292942
title: Materials Data on Li4Ti2Mn5O12 (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: 10.17188/1292943
title: Materials Data on Li4Ti2Ni5O12 (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: 10.17188/1292944
title: Materials Data on Li3Fe(PO4)2 (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: 10.17188/1292945
title: Materials Data on LiMn2(PO3)5 (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: 10.17188/1292946
title: Materials Data on LiV2(SiO4)2 by Materials Project

description: LiV2(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.18 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one Si4+ atom.
DOI: 10.17188/1292947
title: Materials Data on Li3Ti3VO8 (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: 10.17188/1292948
title: Materials Data on Li2FeNi3O8 (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: 10.17188/1292949
title: Materials Data on LiMn(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: 10.17188/1292950
title: Materials Data on Li2MnPO4F (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: 10.17188/1292951
title: Materials Data on Li2Mn(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: 10.17188/1292952
title: Materials Data on Li3Fe2(PO4)3 (SG:18) 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: 10.17188/1292953
title: Materials Data on Li5Fe(SiO4)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: 10.17188/1292954
title: Materials Data on LiMnSiO4 (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: 10.17188/1292955
title: Materials Data on LiMn3NiO8 (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: 10.17188/1292957
title: Materials Data on Li3Ti2Co3O10 (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: 10.17188/1292958
title: Materials Data on Li2Mn(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: 10.17188/1292959
title: Materials Data on LiFePO4 (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: 10.17188/1292961
title: Materials Data on Li2Mn(FeO3)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: 10.17188/1292962
title: Materials Data on Li3Mn(Si2O5)3 (SG:64) 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: 10.17188/1292963
title: Materials Data on LiFeSiO4 (SG:181) 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: 10.17188/1292964
title: Materials Data on Fe4O5F3 (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: 10.17188/1292965
title: Materials Data on LiFe4(PO4)3 (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: 10.17188/1292966
title: Materials Data on Li3CrP2HO8 by Materials Project

description: Li3CrP2HO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.65 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.44 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form distorted corner-sharing OLi2CrP tetrahedra.
DOI: 10.17188/1292967
title: Materials Data on Li3Mn4P3H12O19 (SG:161) 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: 10.17188/1292968
title: Materials Data on Li6FeNi9O20 (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: 10.17188/1292969
title: Materials Data on LiFeP2O7 (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: 10.17188/1292970
title: Materials Data on Li4Fe2Si4O13 (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: 10.17188/1292971
title: Materials Data on Li4Mn2Si4O13 (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: 10.17188/1292972
title: Materials Data on Li3Fe2(PO4)3 (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: 10.17188/1292973
title: Materials Data on Na2CoP4(H4O5)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: 10.17188/1292974
title: Materials Data on Li2MnP4(H4O5)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: 10.17188/1292975
title: Materials Data on VH10(CO5)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: 10.17188/1292976
title: Materials Data on Li2MnNi3O8 (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: 10.17188/1292977
title: Materials Data on Li3Co2(SiO4)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: 10.17188/1292979
title: Materials Data on Mn2H8S3(NO6)2 (SG:198) 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: 10.17188/1292980
title: Materials Data on Li4Mn2Ni3O10 (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: 10.17188/1292981
title: Materials Data on Li8Fe3Ni7O20 (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: 10.17188/1292982
title: Materials Data on Li2Fe(PO4)2 by Materials Project

description: Li2Fe(PO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–83°. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom.
DOI: 10.17188/1292983
title: Materials Data on LiFePO5 (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: 10.17188/1292984
title: Materials Data on Li4CrP6(H4O11)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: 10.17188/1292985
title: Materials Data on LiCoSiO4 (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: 10.17188/1292986
title: Materials Data on LiFeSiO4 (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: 10.6084/m9.figshare.12497822
title: Data of "An experimental investigation of the effect of grain size on 'dislocation creep' of ice"

description: This data set contains experimental data used in "An experimental investigation of the effect of grain size on 'dislocation creep' of ice". For each experiment PIL#, where # is the experiment number, 5 files are included. PIL#.dat is the raw data file that contains time, pressure, temperature, internal load, external load and displacement. PIL#_options.txt marks the time that are used for peak-stress data and flow-stress data, the sample dimensions (in inches), zero stress at the beginning and the end, and the load-cell calibration. PIL#_output.txt is the processed data that contain time, temperature, pressure, stress, strain rate, strain and displacement. PIL#_ss.txt contains the averaged data over the time given in PIL#_options.txt. PIL#.png are plots of the data.