cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733174
title: Materials Data on Cs2NaAlCl6 by Materials Project

description: Cs2NaAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All Cs–Cl bond lengths are 3.70 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.86 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Al3+ atom.
DOI: 10.17188/1733175
title: Materials Data on ReW4 by Materials Project

description: W4Re crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 8-coordinate geometry to two equivalent W and two equivalent Re atoms. Both W–W bond lengths are 2.75 Å. Both W–Re bond lengths are 2.74 Å. In the second W site, W is bonded in a distorted body-centered cubic geometry to eight W atoms. All W–W bond lengths are 2.75 Å. Re is bonded in a 4-coordinate geometry to four equivalent W atoms.
DOI: 10.17188/1733176
title: Materials Data on FeF3 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: 10.17188/1733177
title: Materials Data on Sr2H3NO6 by Materials Project

description: Sr2(OH)3NO3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.65 Å) and three longer (2.84 Å) Sr–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Sr2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one H1+ atom.
DOI: 10.17188/1733178
title: Materials Data on Sm6Fe23 by Materials Project

description: Sm6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.92–3.07 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.61 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to four equivalent Sm and eight Fe atoms to form a mixture of corner and face-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Sm and ten Fe atoms. All Fe–Fe bond lengths are 2.96 Å.
DOI: 10.17188/1733179
title: Materials Data on LiFe2(P2O7)2 by Materials Project

description: LiFe2(P2O7)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.28 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 a cornercorner with one LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one 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 distorted trigonal planar geometry to one Li, one Fe, and one P atom.
DOI: 10.17188/1733180
title: Materials Data on La2MgCoO6 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: 10.17188/1733182
title: Materials Data on CoHO2 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: 10.17188/1733183
title: Materials Data on Ti3V2Cr(PO4)6 by Materials Project

description: Ti3V2Cr(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.08 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.08 Å) Ti–O bond length. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.23 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.24 Å) V–O bond lengths. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.04 Å) Cr–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one V2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one V2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1733184
title: Materials Data on LiMn2(PO4)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: 10.17188/1733185
title: Materials Data on CuS by Materials Project

description: CuS is graphite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CuS sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.15 Å. S2- is bonded in a trigonal non-coplanar geometry to three equivalent Cu2+ atoms.
DOI: 10.17188/1733186
title: Materials Data on Li2HN by Materials Project

description: Li2NH crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.23 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent H1+ atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Li–H bond length. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.06 Å. Both Li–H bond lengths are 1.90 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.06 Å. Both Li–H bond lengths are 1.92 Å. N3- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a distorted single-bond geometry to four Li1+ and one N3- atom.
DOI: 10.17188/1733187
title: Materials Data on In9Cu11 by Materials Project

description: Cu11In9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.83 Å. There are a spread of Cu–In bond distances ranging from 2.60–2.83 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.64–2.85 Å. There are a spread of Cu–In bond distances ranging from 2.69–2.89 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.77 Å. In the fourth Cu site, Cu is bonded to six Cu and six In atoms to form face-sharing CuIn6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.50 Å. There are two shorter (2.84 Å) and four longer (3.11 Å) Cu–In bond lengths. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are a spread of Cu–In bond distances ranging from 2.72–2.92 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.62–2.96 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Cu and one In atom. The In–In bond length is 3.09 Å. In the second In site, In is bonded in a 11-coordinate geometry to eight Cu and three In atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) In–In bond lengths. In the third In site, In is bonded in a 6-coordinate geometry to eight Cu and three In atoms. Both In–In bond lengths are 3.22 Å. In the fourth In site, In is bonded in a 6-coordinate geometry to six Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to six Cu and two equivalent In atoms.
DOI: 10.17188/1733188
title: Materials Data on Li2VPO6 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: 10.17188/1733189
title: Materials Data on Tm2MgTiO6 by Materials Project

description: MgTm2TiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Tm3+, and one Ti4+ atom to form distorted corner-sharing OTm2MgTi trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, three equivalent Tm3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Tm3+, and one Ti4+ atom.
DOI: 10.17188/1733191
title: Materials Data on TbAu6 by Materials Project

description: TbAu6 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Tb3+ is bonded in a 5-coordinate geometry to fifteen Au+0.50- atoms. There are a spread of Tb–Au bond distances ranging from 3.04–3.48 Å. There are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to three equivalent Tb3+ and five Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.15 Å. In the second Au+0.50- site, Au+0.50- is bonded in a distorted bent 120 degrees geometry to three equivalent Tb3+ and four Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.89–2.95 Å. In the third Au+0.50- site, Au+0.50- is bonded in a 10-coordinate geometry to two equivalent Tb3+ and eight Au+0.50- atoms. In the fourth Au+0.50- site, Au+0.50- is bonded in a distorted linear geometry to two equivalent Tb3+ and four equivalent Au+0.50- atoms. All Au–Au bond lengths are 2.86 Å. In the fifth Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to two equivalent Tb3+ and ten Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.09 Å.
DOI: 10.17188/1733192
title: Materials Data on Fe3Cu2Sn(PO4)6 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: 10.17188/1733193
title: Materials Data on CsCrF4 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: 10.17188/1733194
title: Materials Data on V(PO3)2 by Materials Project

description: V(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two V(PO3)2 ribbons oriented in the (1, 0, 1) direction. V2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom.
DOI: 10.17188/1733195
title: Materials Data on Lu(Fe2Ge)2 by Materials Project

description: LuFe4Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Ge atoms. There are a spread of Lu–Fe bond distances ranging from 3.08–3.29 Å. There are two shorter (2.89 Å) and four longer (2.92 Å) Lu–Ge bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Lu and three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Lu and three equivalent Ge atoms. All Fe–Ge bond lengths are 2.41 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six Fe atoms.
DOI: 10.17188/1733196
title: Materials Data on Mn by Materials Project

description: Mn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.34–2.82 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to six Mn atoms. All Mn–Mn bond lengths are 2.57 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 1.94–2.79 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to four Mn atoms. All Mn–Mn bond lengths are 3.09 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. All Mn–Mn bond lengths are 3.13 Å.
DOI: 10.17188/1733197
title: Materials Data on Pr3(NiGe)4 by Materials Project

description: Pr3(NiGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to eight Ni and six Ge atoms. There are two shorter (3.14 Å) and six longer (3.20 Å) Pr–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.17 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded to four equivalent Ni and eight equivalent Ge atoms to form a mixture of face and edge-sharing PrNi4Ge8 cuboctahedra. All Pr–Ni bond lengths are 3.17 Å. All Pr–Ge bond lengths are 3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. There are two shorter (2.41 Å) and two longer (2.44 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three Ge atoms. There are two shorter (2.36 Å) and one longer (2.39 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Pr, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1733198
title: Materials Data on CrP2H15N2O11 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: 10.17188/1733199
title: Materials Data on LiFeF3 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: 10.17188/1733200
title: Materials Data on RbTa(CuTe2)2 by Materials Project

description: RbTaCu2Te4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.74–4.24 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.64–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) Cu–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms.
DOI: 10.17188/1733201
title: Materials Data on Li4TiCr5O12 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: 10.17188/1733202
title: Materials Data on Li2Ti3NiO8 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