cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745363
title: Materials Data on Ho4BClO7 by Materials Project

description: Ho4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.35 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.26–2.38 Å. The Ho–Cl bond length is 2.96 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.76 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.20–2.34 Å. The Ho–Cl bond length is 2.88 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted corner and edge-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to two Ho3+ atoms.
DOI: 10.17188/1745365
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five Li and seven Mg atoms to form distorted LiLi5Mg7 cuboctahedra that share corners with six equivalent MgLi8Mg4 cuboctahedra, corners with twelve equivalent LiLi5Mg7 cuboctahedra, edges with eight equivalent MgLi7Mg5 cuboctahedra, edges with ten LiLi5Mg7 cuboctahedra, faces with eight LiLi5Mg7 cuboctahedra, and faces with twelve MgLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.13 Å. There are a spread of Li–Mg bond distances ranging from 3.05–3.12 Å. In the second Li site, Li is bonded to four equivalent Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve equivalent MgLi7Mg5 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi5Mg7 cuboctahedra, faces with eight equivalent LiLi5Mg7 cuboctahedra, and faces with twelve MgLi8Mg4 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.06–3.12 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four equivalent Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent MgLi8Mg4 cuboctahedra, corners with twelve equivalent LiLi5Mg7 cuboctahedra, edges with four equivalent LiLi4Mg8 cuboctahedra, edges with fourteen MgLi8Mg4 cuboctahedra, faces with eight equivalent MgLi7Mg5 cuboctahedra, and faces with twelve LiLi5Mg7 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve equivalent MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi5Mg7 cuboctahedra. There are one shorter (3.03 Å) and two longer (3.12 Å) Mg–Mg bond lengths.
DOI: 10.17188/1745366
title: Materials Data on BaNdMn2O5 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: 10.17188/1745367
title: Materials Data on Li2NiBiO4 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: 10.17188/1745368
title: Materials Data on MnFe5N4 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: 10.17188/1745369
title: Materials Data on Mn7PbO12 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: 10.17188/1745370
title: Materials Data on ZnCo4O9 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: 10.17188/1745371
title: Materials Data on Mg(MoS2)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: 10.17188/1745372
title: Materials Data on CaCo4(CuO4)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: 10.17188/1745373
title: Materials Data on Sr3H5(OsO4)2 by Materials Project

description: (Sr3Os2H3O7)2H2H2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules; two water molecules; and one Sr3Os2H3O7 ribbon oriented in the (1, 1, 1) direction. In the Sr3Os2H3O7 ribbon, there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to two H1+ and two O2- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) Sr–H bond lengths. There are one shorter (1.85 Å) and one longer (2.18 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to two H1+ and two O2- atoms. There are one shorter (2.36 Å) and one longer (2.66 Å) Sr–H bond lengths. There are one shorter (2.17 Å) and one longer (2.29 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and three O2- atoms. The Sr–H bond length is 2.75 Å. There are a spread of Sr–O bond distances ranging from 1.94–2.30 Å. There are two inequivalent Os+2.50+ sites. In the first Os+2.50+ site, Os+2.50+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Os–H bond length is 1.43 Å. There are a spread of Os–O bond distances ranging from 1.61–2.06 Å. In the second Os+2.50+ site, Os+2.50+ is bonded in a bent 150 degrees geometry to one H1+ and two O2- atoms. The Os–H bond length is 1.93 Å. There is one shorter (1.17 Å) and one longer (1.29 Å) Os–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 3-coordinate geometry to one Sr2+, one Os+2.50+, and one O2- atom. The H–O bond length is 1.71 Å. In the second H1+ site, H1+ is bonded in a 3-coordinate geometry to two Sr2+ and one Os+2.50+ atom. In the third H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two Sr2+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Os+2.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Sr2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Os+2.50+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one Os+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Os+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Os+2.50+ atom.
DOI: 10.17188/1745374
title: Materials Data on K4Sb2O5 by Materials Project

description: K4Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.72 Å) and four longer (2.82 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.82 Å) and two longer (3.36 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.71 Å) and four longer (2.93 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent SbO4 tetrahedra and edges with two equivalent KO6 pentagonal pyramids. There are two shorter (2.70 Å) and four longer (2.91 Å) K–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and corners with two equivalent SbO4 tetrahedra. There are two shorter (1.93 Å) and two longer (2.09 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 42–65°. In the second O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 42–65°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Sb3+ atoms.
DOI: 10.25390/caryinstitute.11689263.v1
title: Cary Environmental Monitoring Program UVB Solar Radiation Data: 2000-2019

description: The Cary Institute of Ecosystem Studies Environmental Monitoring Program is a long-term data collection program designed to understand how the environment changes over time. The program includes monitoring of climate including temperature and precipitation, as well as variables related to air pollution, such as acid deposition and ozone, and water pollution and other streamwater chemistry. Our solar radiation monitoring includes diffuse and global photosynthetically active radiation (PAR), diffuse and global shortwave radiation, net radiation and UV. Long-term monitoring of solar radiation provides us with an understanding of atmospheric energy dynamics, which can affect natural and human systems. The Cary Institute of Ecosystem Studies, Environmental Monitoring Program furnishes data under the following conditions: The data have received quality assurance scrutiny by our program, and, although we are confident of the accuracy of these data, the Cary Institute will not be held liable for errors in these data. Data are subject to change resulting from updates in data screening or models used. Data citation: The following is a standard citation for referencing data from the Cary Institute of Ecosystem Studies, Environmental Monitoring Program:<br>Cary Institute of Ecosystem Studies, Environmental Monitoring Program. 2019 (or current year). Cary Institute of Ecosystem Studies, Box AB, Millbrook, NY 12545, www.caryinstitute.org.<br>Those wishing to publish data from the Cary Institute of Ecosystem Studies, Environmental Monitoring Program are encouraged to contact Data Manager Vicky Kelly, kellyv@caryinstitute.org.
DOI: 10.17188/1745375
title: Materials Data on NaCaMg2F7 by Materials Project

description: NaCaMg2F7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids, edges with four equivalent CaF8 hexagonal bipyramids, and edges with six MgF6 octahedra. There are a spread of Na–F bond distances ranging from 2.26–2.64 Å. Ca2+ is bonded to eight F1- atoms to form distorted CaF8 hexagonal bipyramids that share edges with two equivalent CaF8 hexagonal bipyramids, edges with four equivalent NaF8 hexagonal bipyramids, and edges with six MgF6 octahedra. There are a spread of Ca–F bond distances ranging from 2.24–2.56 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six MgF6 octahedra, edges with two equivalent NaF8 hexagonal bipyramids, and edges with four equivalent CaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six MgF6 octahedra, edges with two equivalent CaF8 hexagonal bipyramids, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. All Mg–F bond lengths are 2.01 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Mg2+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form corner-sharing FNa2Ca2 tetrahedra.
DOI: 10.17188/1745376
title: Materials Data on ZrH12N5F4 by Materials Project

description: (ZrH12(NF)4)2N2 is Ammonia-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is zero-dimensional and consists of four ammonia molecules and four ZrH12(NF)4 clusters. In each ZrH12(NF)4 cluster, Zr3+ is bonded in a 4-coordinate geometry to four equivalent N+2.20- and four equivalent F1- atoms. All Zr–N bond lengths are 2.43 Å. All Zr–F bond lengths are 2.08 Å. N+2.20- is bonded in a trigonal non-coplanar geometry to one Zr3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. F1- is bonded in a single-bond geometry to one Zr3+ atom.
DOI: 10.17188/1745377
title: Materials Data on CsMo2P3O13 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: 10.17188/1745378
title: Materials Data on BaNb6HO16 by Materials Project

description: (BaNb6O16)2H2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional and consists of two hydrogen molecules and one BaNb6O16 framework. In the BaNb6O16 framework, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.49 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb+4.83+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb+4.83+ atoms.
DOI: 10.17188/1745380
title: Materials Data on La3BeVS7 by Materials Project

description: BeLa3VS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Be–S bond distances ranging from 2.10–2.13 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.45 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.45 Å. V3+ is bonded to six S2- atoms to form face-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.44–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three La3+ atoms.
DOI: 10.17188/1745381
title: Materials Data on RbNaMg5(Si2O5)6 by Materials Project

description: RbNaMg5(Si2O5)6 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.12 Å) and six longer (3.13 Å) Rb–O bond lengths. Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Mg–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1745382
title: Materials Data on Sc3(CuSi)4 by Materials Project

description: Sc3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent CuCuSi4 tetrahedra, edges with two equivalent ScSi6 octahedra, and edges with eight equivalent CuCuSi4 tetrahedra. There are four shorter (2.82 Å) and two longer (2.84 Å) Sc–Si bond lengths. In the second Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.84 Å) and two longer (2.86 Å) Sc–Si bond lengths. Cu+1.75+ is bonded to one Cu+1.75+ and four Si4- atoms to form distorted CuCuSi4 tetrahedra that share a cornercorner with one ScSi6 octahedra, corners with ten equivalent CuCuSi4 tetrahedra, edges with two equivalent ScSi6 octahedra, and edges with three equivalent CuCuSi4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Si bond distances ranging from 2.36–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+ and six equivalent Cu+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1745383
title: Materials Data on K3CeBr6 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: 10.17188/1745384
title: Materials Data on Li2Fe(NiO3)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