cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680258
title: Materials Data on LuTl(WO4)2 by Materials Project

description: LuTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.27 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1680259
title: Materials Data on Sr(GaSe2)2 by Materials Project

description: SrGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.29 Å) and four longer (3.32 Å) Sr–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Ga2 trigonal pyramids.
DOI: 10.17188/1680260
title: Materials Data on Mg2ScTi3S8 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: 10.17188/1680261
title: Materials Data on LiCo2OF3 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: 10.17188/1680262
title: Materials Data on Ba8Fe8O21 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: 10.17188/1680263
title: Materials Data on CaMg3 by Materials Project

description: Mg3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to fourteen Mg atoms. There are eight shorter (3.24 Å) and six longer (3.75 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.24 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Mg atoms.
DOI: 10.17188/1680264
title: Materials Data on InAg3F6 by Materials Project

description: Ag3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ag–F bond distances ranging from 2.43–2.55 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.43–3.02 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are four shorter (2.11 Å) and two longer (2.13 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Ag1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ag1+ and one In3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Ag1+ and one In3+ atom.
DOI: 10.17188/1680265
title: Materials Data on Er(SiPt)2 by Materials Project

description: ErPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Er–Pt bond lengths are 3.25 Å. All Er–Si bond lengths are 3.28 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Er and four equivalent Si atoms. All Pt–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Er and four equivalent Pt atoms to form a mixture of distorted edge, face, and corner-sharing SiEr4Pt4 tetrahedra.
DOI: 10.17188/1680268
title: Materials Data on K2TiF5 by Materials Project

description: K2TiF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.20 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ti–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1680269
title: Materials Data on Sm2Fe17C2 by Materials Project

description: Sm2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.38 Å. Both Sm–C bond lengths are 2.54 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.44 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two equivalent CSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. Both Fe–Fe bond lengths are 2.48 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–C bond length is 1.86 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.
DOI: 10.17188/1680271
title: Materials Data on BiW2(Cl4O)2 by Materials Project

description: W2Bi(OCl4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OCl4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. Both W–O bond lengths are 1.88 Å. There are a spread of W–Cl bond distances ranging from 2.38–2.58 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and edge-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are one shorter (2.00 Å) and one longer (2.01 Å) W–O bond lengths. There are a spread of W–Cl bond distances ranging from 2.38–2.52 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.46–3.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one W+4.50+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom.
DOI: 10.17188/1680272
title: Materials Data on LaTeCl by Materials Project

description: LaTeCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to five equivalent Te2- and four equivalent Cl1- atoms. There are a spread of La–Te bond distances ranging from 3.32–3.36 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.08 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent La3+ and six equivalent Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–3.89 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ and six equivalent Te2- atoms.
DOI: 10.17188/1680274
title: Materials Data on In3GaN4 by Materials Project

description: In3GaN4 is Enargite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent InN4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.19 Å) In–N bond lengths. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with twelve equivalent InN4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Ga–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra. In the second N3- site, N3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra.
DOI: 10.17188/1680275
title: Materials Data on Mg2MoN3 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: 10.17188/1680276
title: Materials Data on Li2Ti3Co(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: 10.17188/1680278
title: Materials Data on Ba2TbWO6 by Materials Project

description: Ba2TbWO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TbO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.20 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.26 Å) and two longer (2.28 Å) Tb–O bond lengths. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (1.96 Å) and four longer (2.05 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Tb3+, and one W5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Tb3+, and one W5+ atom.
DOI: 10.17188/1680279
title: Materials Data on Cs3VS4 by Materials Project

description: Cs3VS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.70 Å. V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one V5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one V5+ atom to form distorted edge-sharing SCs5V octahedra.
DOI: 10.17188/1680280
title: Materials Data on Li2ZrAl by Materials Project

description: ZrLi2Al crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Al atoms to form distorted edge-sharing LiLi4Al4 tetrahedra. All Li–Li bond lengths are 2.85 Å. All Li–Al bond lengths are 2.85 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Zr atoms. All Li–Zr bond lengths are 2.85 Å. Zr is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Zr–Al bond lengths are 2.85 Å. Al is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zr atoms.
DOI: 10.17188/1680281
title: Materials Data on YCrN2 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: 10.17188/1680282
title: Materials Data on Cs2LiCrF6 by Materials Project

description: Cs2LiCrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, corners with three equivalent CrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Cs–F bond distances ranging from 3.18–3.37 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. All Li–F bond lengths are 2.07 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Cr–F bond lengths are 1.96 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+, one Li1+, and one Cr3+ atom.
DOI: 10.17188/1680283
title: Materials Data on CrHC7NO5F2 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: 10.17188/1680284
title: Materials Data on Tc3Pd by Materials Project

description: Tc3Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form a mixture of corner, edge, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.75 Å) Tc–Tc bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form TcTc9Pd3 cuboctahedra that share corners with eighteen equivalent TcTc9Pd3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.75 Å. All Tc–Pd bond lengths are 2.79 Å. Pd2+ is bonded in a 12-coordinate geometry to six equivalent Tc+0.67- atoms.
DOI: 10.25345/c5nr4h
title: MassIVE MSV000086784 - Global LC-MS/MS based metabolomic profiling of Triphala
title: Triphala is an herbal formulation widely used in Ayurvedic medicine as a rejuvenation and revitalization therapy. Its constitutes include a mixture of dried extracts from Phyllanthus emblica, Terminalia chebula, and Terminalia bellirica. In this study, we employed a mass spectrometry-based strategy to globally profile the constituent metabolites in Triphala.
DOI: 10.17188/1680285
title: Materials Data on Er3Cu11Si4 by Materials Project

description: Er3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Er–Cu bond distances ranging from 2.93–2.99 Å. There are one shorter (2.88 Å) and four longer (3.10 Å) Er–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three Si atoms. There are a spread of Cu–Cu bond distances ranging from 2.66–2.76 Å. There are one shorter (2.62 Å) and two longer (2.64 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded to two equivalent Er, eight Cu, and two equivalent Si atoms to form distorted CuEr2Cu8Si2 cuboctahedra that share corners with four equivalent CuEr2Cu8Si2 cuboctahedra, corners with four equivalent SiEr4Cu8 cuboctahedra, faces with two equivalent CuEr2Cu8Si2 cuboctahedra, and faces with six equivalent SiEr4Cu8 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.35 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Er and eight Cu atoms to form SiEr4Cu8 cuboctahedra that share corners with four equivalent CuEr2Cu8Si2 cuboctahedra, corners with four equivalent SiEr4Cu8 cuboctahedra, faces with six equivalent CuEr2Cu8Si2 cuboctahedra, and faces with six equivalent SiEr4Cu8 cuboctahedra.
DOI: 10.17188/1680286
title: Materials Data on Ba2AlTlCr2O7 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: 10.17188/1680287
title: Materials Data on Ti3Co2Sb(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: 10.17188/1680288
title: Materials Data on GdNiO3 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: 10.17188/1680289
title: Materials Data on TaCr3(AgS4)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