cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744678
title: Materials Data on GaCuGeSe4 by Materials Project

description: CuGaGeSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ge–Se bond lengths are 2.43 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1744679
title: Materials Data on Ti2VOs by Materials Project

description: Ti2VOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2VOs ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one V and one Os atom. The Ti–V bond length is 2.10 Å. The Ti–Os bond length is 2.21 Å. V is bonded in a linear geometry to two equivalent Ti atoms. Os is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1744680
title: Materials Data on YGaCo by Materials Project

description: YCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.89–3.09 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.11 Å. Co is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.58 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Co atoms.
DOI: 10.17188/1744681
title: Materials Data on Mn3OF6 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: 10.17188/1744682
title: Materials Data on Ba4La6Mn(Co3O10)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: 10.17188/1744684
title: Materials Data on Li2V(Si2O5)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: 10.17188/1744686
title: Materials Data on TmSiOs2C by Materials Project

description: TmOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Tm–C bond lengths are 2.66 Å. Os+1.50- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. All Os–Si bond lengths are 2.47 Å. The Os–C bond length is 1.88 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Tm3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CTm4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1744687
title: Materials Data on MgBe4Cu by Materials Project

description: MgBe4Cu is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to twelve equivalent Be and four equivalent Cu atoms. All Mg–Be bond lengths are 2.59 Å. All Mg–Cu bond lengths are 2.71 Å. Be is bonded to three equivalent Mg, six equivalent Be, and three equivalent Cu atoms to form a mixture of edge, face, and corner-sharing BeMg3Be6Cu3 cuboctahedra. There are three shorter (2.18 Å) and three longer (2.23 Å) Be–Be bond lengths. All Be–Cu bond lengths are 2.59 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Be atoms.
DOI: 10.17188/1744688
title: Materials Data on LiWO2 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: 10.17188/1744689
title: Materials Data on NaNbSe2O7 by Materials Project

description: NaNbO(SeO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two NaNbO(SeO3)2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.83–2.17 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.78 Å) Se–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 Nb5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1744690
title: Materials Data on Ca(AlH4)2 by Materials Project

description: Ca(AlH4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six H1- atoms to form CaH6 octahedra that share corners with six AlH4 tetrahedra. All Ca–H bond lengths are 2.20 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Ca–H bond lengths are 2.19 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.31 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Al–H bond distances ranging from 1.61–1.63 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is one shorter (1.61 Å) and three longer (1.63 Å) Al–H bond length. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–H bond distances ranging from 1.61–1.64 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom.
DOI: 10.17188/1744692
title: Materials Data on K2NaGdCl6 by Materials Project

description: K2NaGdCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.66 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Gd3+ atom.
DOI: 10.17188/1744694
title: Materials Data on Hf(MoO4)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: 10.17188/1744695
title: Materials Data on ErHfIr2 by Materials Project

description: ErHfIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Er–Ir bond lengths are 2.89 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.89 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Hf atoms.
DOI: 10.17188/1744696
title: Materials Data on K5CuCO5 by Materials Project

description: K5CuCO5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.64 Å) and one longer (2.97 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Cu1+ atom to form distorted corner-sharing OK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–24°.
DOI: 10.17188/1744697
title: Materials Data on Eu2MgS4 by Materials Project

description: MgEu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four EuS6 octahedra, edges with four EuS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–S bond distances ranging from 2.50–2.68 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with three equivalent EuS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six EuS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Eu–S bond distances ranging from 2.79–2.89 Å. In the second Eu3+ site, Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with three equivalent EuS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four EuS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Eu–S bond distances ranging from 2.76–2.93 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Eu3+ atoms to form a mixture of corner and edge-sharing SEu2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Eu3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Eu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Eu3+ atoms to form SEu3Mg2 square pyramids that share corners with two equivalent SEu2Mg3 square pyramids and edges with five SEu3Mg2 square pyramids.
DOI: 10.17188/1744698
title: Materials Data on Li2FeS2 by Materials Project

description: Li2FeS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Li1+ is bonded to five equivalent S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent LiS5 trigonal bipyramids, edges with two equivalent FeS4 tetrahedra, and edges with seven equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.50–2.66 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent LiS5 trigonal bipyramids, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. All Fe–S bond lengths are 2.17 Å. S2- is bonded to five equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge, face, and corner-sharing SLi5Fe2 pentagonal bipyramids.
DOI: 10.17188/1744699
title: Materials Data on K7VN4 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: 10.5281/zenodo.1069438
title: Glucosinolate and Desulfoglucosinolate NMR Data and Structures

description: <sup>1</sup>H, <sup>13</sup>C, <sup>15</sup>N NMR spectra, NMR parameters, and structures of a set of 31 glucosinolates or desulfoglucosinolates
DOI: 10.17188/1744700
title: Materials Data on Sm2ThS5 by Materials Project

description: ThSm2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.72–2.90 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.10 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form distorted SSm2Th2 trigonal pyramids that share corners with six SSm4Th square pyramids, corners with two equivalent SSm4Th trigonal bipyramids, corners with six equivalent SSm2Th2 trigonal pyramids, edges with three SSm4Th square pyramids, edges with two equivalent SSm4Th trigonal bipyramids, and an edgeedge with one SSm2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Sm3+ atoms to form distorted SSm4Th trigonal bipyramids that share corners with six SSm4Th square pyramids, corners with four equivalent SSm4Th trigonal bipyramids, corners with four equivalent SSm2Th2 trigonal pyramids, edges with six SSm4Th square pyramids, and edges with four equivalent SSm2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Sm3+ atoms to form SSm4Th square pyramids that share corners with four equivalent SSm4Th square pyramids, corners with five equivalent SSm4Th trigonal bipyramids, corners with eight equivalent SSm2Th2 trigonal pyramids, edges with three SSm4Th square pyramids, edges with two equivalent SSm4Th trigonal bipyramids, edges with two equivalent SSm2Th2 trigonal pyramids, and a faceface with one SSm4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Sm3+ atoms to form distorted SSm4Th square pyramids that share corners with eight SSm4Th square pyramids, a cornercorner with one SSm4Th trigonal bipyramid, corners with four equivalent SSm2Th2 trigonal pyramids, an edgeedge with one SSm4Th square pyramid, edges with four equivalent SSm4Th trigonal bipyramids, edges with four equivalent SSm2Th2 trigonal pyramids, and a faceface with one SSm4Th square pyramid.
DOI: 10.17188/1744701
title: Materials Data on ZnH6Cl2O3 by Materials Project

description: Zn(H2O)6ZnCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnCl4 clusters and two zinc hexahydrate molecules. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1744702
title: Materials Data on CeZn2Ni3 by Materials Project

description: CeNi3Zn2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Zn atoms. All Ce–Ni bond lengths are 3.25 Å. All Ce–Zn bond lengths are 3.00 Å. Ni is bonded to four equivalent Ce and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing NiCe4Zn4 cuboctahedra. All Ni–Zn bond lengths are 2.46 Å. Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms.
DOI: 10.17188/1744703
title: Materials Data on Zn(PbN)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: 10.17188/1744704
title: Materials Data on VO2 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: 10.17188/1744705
title: Materials Data on Zr2Co by Materials Project

description: Zr2Co crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Zr–Co bond lengths are 2.77 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Co atoms. There are two shorter (2.68 Å) and two longer (3.13 Å) Zr–Co bond lengths. Co is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1744706
title: Materials Data on Ti4AlGe7 by Materials Project

description: Ti4AlGe7 is Zirconium Disilicide-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Ti–Al bond lengths are 2.82 Å. There are a spread of Ti–Ge bond distances ranging from 2.65–2.95 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.68–3.06 Å. Al is bonded in a distorted square co-planar geometry to four equivalent Ti and four equivalent Ge atoms. All Al–Ge bond lengths are 2.62 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Al atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms.
DOI: 10.17188/1744707
title: Materials Data on PrAl2Ni by Materials Project

description: PrNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.99 Å) and two longer (3.21 Å) Pr–Ni bond lengths. There are a spread of Pr–Al bond distances ranging from 3.18–3.45 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Al atoms. There are two shorter (2.47 Å) and four longer (2.50 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Pr and three equivalent Ni atoms.
DOI: 10.17188/1744708
title: Materials Data on Mg2Sc3WS8 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: 10.17188/1744710
title: Materials Data on FePO4F 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: 10.17188/1744711
title: Materials Data on Co3(O2F)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