cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677405
title: Materials Data on Yb(BRh)4 by Materials Project

description: Yb(RhB)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Yb–Rh bond distances ranging from 2.90–3.24 Å. There are a spread of Yb–B bond distances ranging from 2.96–3.26 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Yb–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of Yb–B bond distances ranging from 2.97–3.14 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to three Yb and five B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.28 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three Yb and five B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.26 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Yb and five B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.27 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Yb, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Yb, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Yb, five Rh, and one B atom.
DOI: 10.17188/1677682
title: Materials Data on TlBiF4 by Materials Project

description: TlBiF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–3.22 Å. Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.46 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form distorted corner-sharing FTl2Bi2 tetrahedra.
DOI: 10.17188/1677683
title: Materials Data on Cs3ErO3 by Materials Project

description: Cs3ErO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent ErO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.62 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.38 Å. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one ErO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Er3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Er3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom.
DOI: 10.17188/1677684
title: Materials Data on Na3Mo9P(H5O17)2 by Materials Project

description: (Na3Mo9PH3O34)2(H2)7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six hydrogen molecules, two H2 clusters, and one Na3Mo9PH3O34 framework. In each H2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 1.07 Å. In the second H1+ site, H1+ is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the Na3Mo9PH3O34 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. There are three inequivalent Mo+5.56+ sites. In the first Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. In the second Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.56+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.56+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.56+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Mo+5.56+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Mo+5.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.56+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.56+ atoms.
DOI: 10.17188/1677685
title: Materials Data on CsHo by Materials Project

description: CsHo is alpha La-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Ho atoms to form CsCs6Ho6 cuboctahedra that share corners with eighteen equivalent CsCs6Ho6 cuboctahedra, edges with six equivalent CsCs6Ho6 cuboctahedra, edges with twelve equivalent HoCs6Ho6 cuboctahedra, faces with eight equivalent CsCs6Ho6 cuboctahedra, and faces with twelve equivalent HoCs6Ho6 cuboctahedra. All Cs–Cs bond lengths are 3.77 Å. All Cs–Ho bond lengths are 4.36 Å. Ho is bonded to six equivalent Cs and six equivalent Ho atoms to form HoCs6Ho6 cuboctahedra that share corners with eighteen equivalent HoCs6Ho6 cuboctahedra, edges with six equivalent HoCs6Ho6 cuboctahedra, edges with twelve equivalent CsCs6Ho6 cuboctahedra, faces with eight equivalent HoCs6Ho6 cuboctahedra, and faces with twelve equivalent CsCs6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.77 Å.
DOI: 10.17188/1677686
title: Materials Data on Li2Mn3FeO8 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: 10.17188/1677687
title: Materials Data on Ca2Be2P2O9F by Materials Project

description: Ca2Be2P2O9F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. The Ca–F bond length is 2.53 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the second Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom. F is bonded in a distorted single-bond geometry to two Ca and one Be atom.
DOI: 10.17188/1677688
title: Materials Data on K2LaCl5 by Materials Project

description: K2LaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.41 Å. La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.82–2.91 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one La3+ atom to form distorted ClK4La trigonal bipyramids that share corners with four equivalent ClK4La trigonal bipyramids, corners with eight equivalent ClK2La2 trigonal pyramids, edges with three ClK4La trigonal bipyramids, edges with two equivalent ClK2La2 trigonal pyramids, and a faceface with one ClK4La trigonal bipyramid. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one La3+ atom to form distorted ClK4La trigonal bipyramids that share corners with eight ClK4La trigonal bipyramids, corners with four equivalent ClK2La2 trigonal pyramids, an edgeedge with one ClK4La trigonal bipyramid, edges with four equivalent ClK2La2 trigonal pyramids, and a faceface with one ClK4La trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent La3+ atoms to form distorted ClK2La2 trigonal pyramids that share corners with six ClK4La trigonal bipyramids, corners with six equivalent ClK2La2 trigonal pyramids, edges with three ClK4La trigonal bipyramids, and an edgeedge with one ClK2La2 trigonal pyramid.
DOI: 10.17188/1677689
title: Materials Data on Ti2MnFeO6 by Materials Project

description: Ti2MnFeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are three shorter (2.13 Å) and three longer (2.28 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.08 Å) and three longer (2.23 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Fe2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnFe trigonal pyramids.
DOI: 10.17188/1677690
title: Materials Data on Li4Nb2Fe3Te3O16 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: 10.17188/1677691
title: Materials Data on Li6Mn5CoO12 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: 10.17188/1677692
title: Materials Data on Y2IrPt by Materials Project

description: Y2IrPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2IrPt ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ir and one Pt atom. The Y–Ir bond length is 2.48 Å. The Y–Pt bond length is 2.62 Å. Ir is bonded in a linear geometry to two equivalent Y atoms. Pt is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1677693
title: Materials Data on Zr3V3O 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: 10.17188/1677694
title: Materials Data on Cu2SnSe3 by Materials Project

description: Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.46 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.60–2.69 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.60–2.70 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the sixth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.
DOI: 10.17188/1677695
title: Materials Data on Zr4V by Materials Project

description: Zr4V is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4V clusters. Zr is bonded in a single-bond geometry to one V atom. The Zr–V bond length is 2.44 Å. V is bonded in a tetrahedral geometry to four equivalent Zr atoms.
DOI: 10.17188/1677696
title: Materials Data on Li2NbVO4 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: 10.17188/1677697
title: Materials Data on LiMnPO4 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: 10.17188/1677698
title: Materials Data on PmLuIn2 by Materials Project

description: LuPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.28 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.28 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms.
DOI: 10.17188/1677699
title: Materials Data on FeCu(C3N4)2 by Materials Project

description: FeCu(CN)6N2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules, four iron molecules, and four Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.02 Å. C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+3.33+ atom.
DOI: 10.17188/1677701
title: Materials Data on Rb2AgMoCl6 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: 10.17188/1677702
title: Materials Data on Mn(C2N3)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: 10.17188/1677703
title: Materials Data on H4C(N2O)2 by Materials Project

description: CH4(N2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of four CH4(N2O)2 ribbons oriented in the (-1, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.28 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The N–O bond length is 1.36 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.06 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one O2- atom.
DOI: 10.17188/1677704
title: Materials Data on LiCo(CO3)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: 10.17188/1677705
title: Materials Data on W8O21 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: 10.17188/1677706
title: Materials Data on Na5LiFe2P2(CO7)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