cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706898
title: Materials Data on Ba2CuPd by Materials Project

description: Ba2PdCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2PdCu ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Pd and one Cu atom. The Ba–Pd bond length is 2.86 Å. The Ba–Cu bond length is 3.17 Å. Pd is bonded in a linear geometry to two equivalent Ba atoms. Cu is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1706899
title: Materials Data on Li2VOF4 by Materials Project

description: Li2VOF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.35 Å. There are a spread of Li–F bond distances ranging from 1.92–2.47 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both V–O bond lengths are 1.87 Å. There is two shorter (1.94 Å) and two longer (1.95 Å) V–F bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom.
DOI: 10.17188/1706900
title: Materials Data on Cs2NaMoF6 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: 10.17188/1706901
title: Materials Data on Ti2MoOs by Materials Project

description: Ti2MoOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Os atoms. All Ti–Mo bond lengths are 2.71 Å. All Ti–Os bond lengths are 2.71 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1706903
title: Materials Data on LaSmIr2 by Materials Project

description: SmLaIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 3.08 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All La–Ir bond lengths are 3.08 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent La atoms.
DOI: 10.17188/1706904
title: Materials Data on Ho2CoRu by Materials Project

description: Ho2RuCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Co atoms. All Ho–Ru bond lengths are 2.92 Å. All Ho–Co bond lengths are 2.92 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1706905
title: Materials Data on LiMn2(BO3)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: 10.17188/1706906
title: Materials Data on K2NaPrF6 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: 10.17188/1706909
title: Materials Data on K3Cd16 by Materials Project

description: K3Cd16 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to two equivalent K and sixteen Cd atoms. Both K–K bond lengths are 3.91 Å. There are eight shorter (3.73 Å) and eight longer (4.15 Å) K–Cd bond lengths. In the second K site, K is bonded in a 12-coordinate geometry to two K and twelve Cd atoms. The K–K bond length is 3.75 Å. There are a spread of K–Cd bond distances ranging from 3.73–3.94 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three K and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.20 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to two K and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.11–3.17 Å.
DOI: 10.17188/1706910
title: Materials Data on Ti9(AlPt2)2 by Materials Project

description: Ti9(Pt2Al)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Pt and four equivalent Al atoms. All Ti–Pt bond lengths are 2.67 Å. All Ti–Al bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to one Ti, four equivalent Pt, and one Al atom. The Ti–Ti bond length is 2.65 Å. There are a spread of Ti–Pt bond distances ranging from 2.69–2.85 Å. The Ti–Al bond length is 2.77 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti, four equivalent Pt, and three equivalent Al atoms. There are one shorter (2.38 Å) and one longer (2.47 Å) Ti–Ti bond lengths. There are two shorter (2.81 Å) and two longer (2.88 Å) Ti–Pt bond lengths. There are one shorter (3.20 Å) and two longer (3.25 Å) Ti–Al bond lengths. Pt is bonded in a 12-coordinate geometry to nine Ti, one Pt, and two equivalent Al atoms. The Pt–Pt bond length is 2.79 Å. Both Pt–Al bond lengths are 2.92 Å. Al is bonded in a 8-coordinate geometry to ten Ti, four equivalent Pt, and one Al atom. The Al–Al bond length is 2.91 Å.
DOI: 10.17188/1706911
title: Materials Data on Ni6OF11 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: 10.17188/1706912
title: Materials Data on V4CoNiO12 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: 10.17188/1706913
title: Materials Data on MgTiBi(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: 10.6084/m9.figshare.13681678.v1
title: High Quality Accumulibacter Genomes

description: Genome sequences for high quality Accumulibacter genomes
DOI: 10.6084/m9.figshare.13681678
title: High Quality Accumulibacter Genomes

description: Genome sequences for high quality Accumulibacter genomes
DOI: 10.17188/1706914
title: Materials Data on HfTe7SeCl6 by Materials Project

description: HfTe5SeCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four HfTe5SeCl6 clusters. In each HfTe5SeCl6 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.43–2.49 Å. There are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.35 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.34 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.26 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.57+ atom.
DOI: 10.17188/1706915
title: Materials Data on Ce2Mg17Ru4 by Materials Project

description: Ce2Ru4Mg17 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four equivalent Mg and two equivalent Ce atoms. All Mg–Mg bond lengths are 3.09 Å. Both Mg–Ce bond lengths are 3.55 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Ru atoms. Both Mg–Ru bond lengths are 2.81 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two equivalent Ru atoms. There are one shorter (2.77 Å) and one longer (2.88 Å) Mg–Ru bond lengths. In the fourth Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.81 Å) and one longer (2.92 Å) Mg–Ru bond lengths. Ce is bonded in a linear geometry to one Mg and two equivalent Ru atoms. Both Ce–Ru bond lengths are 2.32 Å. Ru is bonded in a 1-coordinate geometry to eight Mg and one Ce atom.
DOI: 10.17188/1706916
title: Materials Data on LiCrPH2O5 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: 10.17188/1706917
title: Materials Data on SrAu2(SO4)4 by Materials Project

description: SrAu2(SO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.74 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Au–O bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.03 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom.
DOI: 10.17188/1706918
title: Materials Data on Li5Fe2(BO4)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: 10.17188/1706919
title: Materials Data on NaTbTi2O6 by Materials Project

description: NaTbTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.67 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Tb3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Tb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Tb3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Tb3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1706920
title: Materials Data on V6SiOs by Materials Project

description: V6OsSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Os, and two equivalent Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) V–V bond lengths. Both V–Os bond lengths are 2.65 Å. Both V–Si bond lengths are 2.66 Å. Os is bonded to twelve equivalent V atoms to form OsV12 cuboctahedra that share edges with six equivalent OsV12 cuboctahedra and faces with eight equivalent SiV12 cuboctahedra. Si is bonded to twelve equivalent V atoms to form SiV12 cuboctahedra that share edges with six equivalent SiV12 cuboctahedra and faces with eight equivalent OsV12 cuboctahedra.
DOI: 10.17188/1706922
title: Materials Data on NiSb3 by Materials Project

description: NiSb3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Sb+0.67- atoms to form corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ni–Sb bond lengths are 2.59 Å. Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Sb+0.67- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Sb–Sb bond lengths.
DOI: 10.17188/1706925
title: Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project

description: Na2Zn3H4(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na2Zn3H4(Se2O7)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.36 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.45 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, 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 Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to one Na1+, one Zn2+, and one Se4+ atom.
DOI: 10.17188/1706927
title: Materials Data on Lu3SbO7 by Materials Project

description: Lu3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Lu–O bond distances ranging from 2.16–2.39 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.75 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sb2 tetrahedra. In the third O2- site, O2- is bonded to three Lu3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLu3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Sb5+ atom.
DOI: 10.17188/1706928
title: Materials Data on MgReO4 by Materials Project

description: MgReO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Mg–O bond lengths are 2.10 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.85 Å) and four longer (2.00 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Re6+ atoms.
DOI: 10.17188/1706929
title: Materials Data on BaAs2Xe5F22 by Materials Project

description: BaAs2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaAs2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaAs2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.78–3.07 Å. As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.78 Å) and two longer (1.79 Å) As–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ba and one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1706930
title: Materials Data on Sr4Al6SeO12 by Materials Project

description: Sr4Al6SeO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one Se2- and six equivalent O2- atoms. The Sr–Se bond length is 3.11 Å. There are three shorter (2.50 Å) and three longer (3.04 Å) Sr–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Se2- is bonded in a tetrahedral geometry to four equivalent Sr2+ atoms. O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1706931
title: Materials Data on Mn6O5F7 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: 10.17188/1706932
title: Materials Data on Li3MnO2F 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