cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728044
title: Materials Data on Mg6VW by Materials Project

description: Mg6VW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent W atoms to form distorted MgMg8V2W2 cuboctahedra that share corners with four equivalent VMg10W2 cuboctahedra, corners with four equivalent WMg10V2 cuboctahedra, corners with ten equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent VMg10W2 cuboctahedra, edges with two equivalent WMg10V2 cuboctahedra, edges with six MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with six MgMg8V2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.06 Å. There are one shorter (3.05 Å) and one longer (3.10 Å) Mg–V bond lengths. There are one shorter (3.06 Å) and one longer (3.10 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent V, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.26 Å. Both Mg–V bond lengths are 3.01 Å. Both Mg–W bond lengths are 2.99 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form distorted MgMg10V2 cuboctahedra that share corners with six equivalent MgMg10V2 cuboctahedra, edges with four equivalent VMg10W2 cuboctahedra, edges with eight equivalent MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with six MgMg8V2W2 cuboctahedra, and faces with six equivalent WMg10V2 cuboctahedra. Both Mg–Mg bond lengths are 2.90 Å. Both Mg–V bond lengths are 2.95 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.92 Å. V is bonded to ten Mg and two equivalent W atoms to form VMg10W2 cuboctahedra that share corners with four equivalent WMg10V2 cuboctahedra, corners with six equivalent VMg10W2 cuboctahedra, corners with eight equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent WMg10V2 cuboctahedra, edges with eight MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with six MgMg8V2W2 cuboctahedra. Both V–W bond lengths are 2.90 Å. W is bonded to ten Mg and two equivalent V atoms to form WMg10V2 cuboctahedra that share corners with four equivalent VMg10W2 cuboctahedra, corners with six equivalent WMg10V2 cuboctahedra, corners with eight equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent VMg10W2 cuboctahedra, edges with four equivalent MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with ten MgMg8V2W2 cuboctahedra.
DOI: 10.17188/1728045
title: Materials Data on CsMnFeF6 by Materials Project

description: CsMnFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Cs–F bond distances ranging from 3.11–3.51 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mn–F bond lengths. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There is four shorter (1.94 Å) and two longer (2.00 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mn2+, and one Fe3+ atom.
DOI: 10.17188/1728047
title: Materials Data on Mg5Se by Materials Project

description: Mg5Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.28 Å. Both Mg–Se bond lengths are 2.76 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.44 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.44 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.69 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.80 Å. Se is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1728048
title: Materials Data on LiFePt2 by Materials Project

description: LiFePt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiFePt2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Li–Pt bond lengths are 2.53 Å. Fe3+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Fe–Pt bond lengths are 2.23 Å. Pt2- is bonded in a linear geometry to one Li1+ and one Fe3+ atom.
DOI: 10.17188/1728049
title: Materials Data on CaVBiO5 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: 10.17188/1728051
title: Materials Data on In2GaAs3 by Materials Project

description: In2GaAs3 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–As bond lengths. Ga3+ is bonded to four equivalent As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Ga–As bond lengths are 2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the second As3- site, As3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing AsIn2Ga2 tetrahedra.
DOI: 10.17188/1728052
title: Materials Data on Pb2SeN2O9 by Materials Project

description: Pb2N2SeO9 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.03 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.13 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Pb2+ and one N5+ atom.
DOI: 10.17188/1728053
title: Materials Data on KAs by Materials Project

description: AsK is Modderite structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded to six equivalent As1- atoms to form a mixture of edge, face, and corner-sharing KAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of K–As bond distances ranging from 3.44–3.46 Å. As1- is bonded to six equivalent K1+ atoms to form a mixture of distorted edge and corner-sharing AsK6 pentagonal pyramids.
DOI: 10.17188/1728055
title: Materials Data on NaMn(HO)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: 10.17188/1728056
title: Materials Data on BiOsSe by Materials Project

description: OsBiSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os1- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Se2- atoms. There are a spread of Os–Bi bond distances ranging from 2.76–2.80 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Os–Se bond lengths. Bi3+ is bonded in a 4-coordinate geometry to three equivalent Os1- and one Se2- atom. The Bi–Se bond length is 2.88 Å. Se2- is bonded to three equivalent Os1- and one Bi3+ atom to form a mixture of distorted corner and edge-sharing SeBiOs3 tetrahedra.
DOI: 10.17188/1728058
title: Materials Data on PrSiPt by Materials Project

description: PrPtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pt and six equivalent Si atoms to form a mixture of edge and face-sharing PrSi6Pt6 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.26 Å) Pr–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.25 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded to six equivalent Pt and six equivalent Si atoms to form a mixture of edge and face-sharing PrSi6Pt6 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.26 Å) Pr–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.25 Å) Pr–Si bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six Pr and three equivalent Si atoms. Both Pt–Pr bond lengths are 3.17 Å. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Pr and three Pt atoms.
DOI: 10.17188/1728059
title: Materials Data on Sr2SmBiO6 by Materials Project

description: Sr2SmBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/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 2.54–3.10 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are two shorter (2.31 Å) and four longer (2.32 Å) Sm–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Bi–O bond distances ranging from 2.14–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Sm3+, and one Bi5+ atom to form distorted corner-sharing OSr2SmBi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Bi5+ atom.
DOI: 10.17188/1728060
title: Materials Data on Zn3(GaTe3)2 by Materials Project

description: Zn3(GaTe3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with five ZnTe4 tetrahedra and corners with five equivalent GaTe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.69 Å) Zn–Te bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.75 Å) Zn–Te bond lengths. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with seven ZnTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Ga3+ atom. In the third Te2- site, Te2- is bonded to three Zn2+ and one Ga3+ atom to form corner-sharing TeZn3Ga tetrahedra.
DOI: 10.17188/1728061
title: Materials Data on Ca(CoO2)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: 10.17188/1728062
title: Materials Data on Ca3(BiN2)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: 10.17188/1728063
title: Materials Data on Ca3(Ru2O7)2 by Materials Project

description: Ca3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with four equivalent CaO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are two shorter (2.20 Å) and six longer (2.60 Å) Ca–O bond lengths. There are two inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. All Ru–O bond lengths are 1.95 Å. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There is four shorter (1.93 Å) and two longer (1.95 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ru+5.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ru+5.50+ atoms.
DOI: 10.17188/1728064
title: Materials Data on Er5CoBi2 by Materials Project

description: Er5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing ErCoBi4 trigonal bipyramids. The Er–Co bond length is 2.68 Å. All Er–Bi bond lengths are 3.18 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Er–Co bond length is 2.66 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Er–Bi bond lengths. In the third Er site, Er is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing ErCoBi4 trigonal bipyramids. The Er–Co bond length is 2.94 Å. There are two shorter (3.14 Å) and two longer (3.18 Å) Er–Bi bond lengths. In the fourth Er site, Er is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Er–Co bond lengths. There are a spread of Er–Bi bond distances ranging from 3.33–3.67 Å. Co is bonded to seven Er atoms to form distorted edge-sharing CoEr7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1728065
title: Materials Data on LiFeF3 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: 10.17188/1728066
title: Materials Data on Rb2InCuF6 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: 10.17188/1728067
title: Materials Data on Pr5Sn4 by Materials Project

description: Pr5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.16–3.39 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.30–3.86 Å. In the third Pr site, Pr is bonded to six Sn atoms to form corner-sharing PrSn6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Pr–Sn bond distances ranging from 3.23–3.44 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Pr and one Sn atom. The Sn–Sn bond length is 3.06 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Pr atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Pr and one Sn atom.
DOI: 10.17188/1728068
title: Materials Data on CeB4(IrOs)2 by Materials Project

description: CeB4(OsIr)2 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. All Ce–B bond lengths are 2.92 Å. Os2- is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.13–2.18 Å. Ir+3.50+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Ir–B bond distances ranging from 2.12–2.19 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 5-coordinate geometry to one Ce3+, three equivalent Os2-, one Ir+3.50+, and one B+1.50- atom. The B–B bond length is 1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 6-coordinate geometry to one Ce3+, one Os2-, three equivalent Ir+3.50+, and one B+1.50- atom.
DOI: 10.17188/1728069
title: Materials Data on CuNi3 by Materials Project

description: Ni3Cu is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.50 Å) Ni–Ni bond lengths. All Ni–Cu bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with four equivalent NiCu4Ni8 cuboctahedra, corners with eight equivalent CuNi12 cuboctahedra, edges with twenty-four NiCu4Ni8 cuboctahedra, faces with six equivalent CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. All Ni–Cu bond lengths are 2.50 Å. Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with four equivalent CuNi12 cuboctahedra, corners with eight equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen equivalent NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra.
DOI: 10.17188/1728070
title: Materials Data on Li4Co3OF8 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: 10.17188/1728071
title: Materials Data on Li4Fe5(P3O11)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: 10.17188/1728072
title: Materials Data on MnPO4F 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: 10.17188/1728073
title: Materials Data on Li4NbFe5(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations