cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663884
title: Materials Data on CsTe4 by Materials Project

description: CsTe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te+0.25- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.16 Å. There are four inequivalent Te+0.25- sites. In the first Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two Te+0.25- atoms. There are one shorter (2.83 Å) and one longer (2.96 Å) Te–Te bond lengths. In the second Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Te+0.25- atoms. There are a spread of Te–Te bond distances ranging from 2.80–3.37 Å. In the third Te+0.25- site, Te+0.25- is bonded in a 6-coordinate geometry to one Cs1+ and five Te+0.25- atoms. There are one shorter (2.91 Å) and one longer (3.60 Å) Te–Te bond lengths. In the fourth Te+0.25- site, Te+0.25- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Te+0.25- atoms.
DOI: 10.17188/1663885
title: Materials Data on Li3Mn2(P2O7)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: 10.17188/1663886
title: Materials Data on Li2Ti2V3O10 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: 10.17188/1663888
title: Materials Data on Li3Si6NiO15 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: 10.17188/1663889
title: Materials Data on Rb2Pd(S4O13)2 by Materials Project

description: Rb2Pd(S4O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.42 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.81 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1663890
title: Materials Data on Sr(InCu)2 by Materials Project

description: Sr(CuIn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent In atoms. All Sr–Cu bond lengths are 3.37 Å. All Sr–In bond lengths are 3.64 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Sr, one Cu, and four equivalent In atoms. The Cu–Cu bond length is 2.50 Å. All Cu–In bond lengths are 2.75 Å. In is bonded to four equivalent Sr and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing InSr4Cu4 tetrahedra.
DOI: 10.17188/1663891
title: Materials Data on Tm11Sn10 by Materials Project

description: Tm11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven Sn atoms to form a mixture of distorted edge, corner, and face-sharing TmSn7 pentagonal bipyramids. There are a spread of Tm–Sn bond distances ranging from 3.04–3.42 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tm–Sn bond distances ranging from 2.90–3.53 Å. In the third Tm site, Tm is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.37–3.76 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.03–3.25 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Tm atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Tm atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Tm and four Sn atoms. There are two shorter (2.99 Å) and two longer (3.21 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Tm atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Tm and two Sn atoms. The Sn–Sn bond length is 2.89 Å.
DOI: 10.17188/1663892
title: Materials Data on Sr3(CoN2)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: 10.17188/1663893
title: Materials Data on Dy2Ga5Cu12 by Materials Project

description: Dy2Cu12Ga5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to fifteen Cu and four Ga atoms. There are a spread of Dy–Cu bond distances ranging from 3.01–3.35 Å. There are one shorter (3.11 Å) and three longer (3.39 Å) Dy–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, six Cu, and four Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.72 Å. There are two shorter (2.51 Å) and two longer (3.00 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to three equivalent Dy, six Cu, and three Ga atoms to form a mixture of distorted edge, face, and corner-sharing CuDy3Ga3Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are two shorter (2.55 Å) and one longer (2.75 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Dy, eight Cu, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Dy, nine Cu, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.
DOI: 10.17188/1663894
title: Materials Data on Li2TiCo2O5 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: 10.17188/1663895
title: Materials Data on LiFeO2 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: 10.17188/1663896
title: Materials Data on SrCa3(RuO4)2 by Materials Project

description: SrCa3(RuO4)2 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ru–O bond distances ranging from 1.95–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Ru4+ atom to form OSrCa4Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OSrCa4Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form distorted OCa5Ru octahedra that share corners with five OSr4CaRu octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ru4+ atom to form OSr4CaRu octahedra that share corners with five OCa5Ru octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OSrCa4Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six OSrCa4Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four OSrCa4Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°.
DOI: 10.17188/1663897
title: Materials Data on Li3MnFe2(BO3)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: 10.17188/1663898
title: Materials Data on Nd6I8O45 by Materials Project

description: Nd6O45I8 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Nd6O45I8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.71 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.69 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.03 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to three Nd and one I atom to form distorted ONd3I trigonal pyramids that share a cornercorner with one ONd3I trigonal pyramid, an edgeedge with one ONd3I trigonal pyramid, and a faceface with one ONd6 octahedra. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a trigonal planar geometry to one Nd and two equivalent I atoms. Both O–I bond lengths are 2.07 Å. In the third O site, O is bonded in a water-like geometry to one O and one I atom. The O–O bond length is 1.26 Å. The O–I bond length is 2.50 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.87 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two I atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) O–I bond lengths. In the thirteenth O site, O is bonded to six Nd atoms to form face-sharing ONd6 octahedra. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. There are three inequivalent I sites. In the first I site, I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra. In the second I site, I is bonded in a T-shaped geometry to three O atoms. In the third I site, I is bonded in a trigonal bipyramidal geometry to five O atoms.
DOI: 10.17188/1663899
title: Materials Data on SrReO3 by Materials Project

description: SrReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Sr–O bond lengths are 2.83 Å. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Re4+ atoms.
DOI: 10.17188/1663901
title: Materials Data on V4(AgO4)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: 10.17188/1663902
title: Materials Data on LiGaIr2 by Materials Project

description: LiIr2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiIr2Ga ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ir atoms. Both Li–Ir bond lengths are 2.62 Å. Ir is bonded in a linear geometry to one Li and one Ga atom. The Ir–Ga bond length is 2.35 Å. Ga is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1663904
title: Materials Data on Li4CrCo3O8 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: 10.17188/1663905
title: Materials Data on LiMnCO4 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: 10.17188/1663906
title: Materials Data on U6Al8(FeSi)5 by Materials Project

description: U6Al8(FeSi)5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four Al and four equivalent Si atoms. There are two shorter (2.86 Å) and two longer (2.95 Å) U–Al bond lengths. All U–Si bond lengths are 2.91 Å. In the second U site, U is bonded in a distorted single-bond geometry to one Fe, six Al, and three Si atoms. The U–Fe bond length is 2.13 Å. There are a spread of U–Al bond distances ranging from 2.82–3.12 Å. There are two shorter (2.97 Å) and one longer (3.12 Å) U–Si bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Al and four equivalent Si atoms. All Fe–Al bond lengths are 2.71 Å. All Fe–Si bond lengths are 2.40 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one U, one Al, and one Si atom. The Fe–Al bond length is 2.47 Å. The Fe–Si bond length is 2.37 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent U, four Al, and two equivalent Si atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four U, two equivalent Fe, and four equivalent Si atoms. All Al–Si bond lengths are 2.64 Å. In the third Al site, Al is bonded in a 8-coordinate geometry to four U, two equivalent Fe, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four equivalent U, two equivalent Al, and four Si atoms. There are two shorter (2.72 Å) and two longer (2.96 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four U, two Fe, and three Al atoms. In the second Si site, Si is bonded to four equivalent U and eight Al atoms to form face-sharing SiU4Al8 cuboctahedra.
DOI: 10.17188/1663907
title: Materials Data on Na2SrLiVP2O9 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: 10.17188/1663908
title: Materials Data on ZnP2(H4O5)2 by Materials Project

description: ZnP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1663909
title: Materials Data on CaZn by Materials Project

description: CaZn is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.17–3.23 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1663910
title: Materials Data on Ba2GaSbS5 by Materials Project

description: Ba2GaSbS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.44 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom.
DOI: 10.17188/1663911
title: Materials Data on Na3V5O10 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: 10.17188/1663912
title: Materials Data on Mn9FeO10 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