cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711731
title: Materials Data on NaH2BrO5 by Materials Project

description: NaH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent BrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.49 Å. In the second Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.06 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one O, and one Br atom. The O–Br bond length is 2.15 Å. Br is bonded to four O atoms to form distorted BrO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°.
DOI: 10.17188/1711732
title: Materials Data on SrLa3(CuO4)2 by Materials Project

description: SrLa3(CuO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.74 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.74 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.91–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded to one Sr2+, four La3+, and one Cu+2.50+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with four OSr2La3Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with sixteen OSr2La3Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 22–51°.
DOI: 10.17188/1711733
title: Materials Data on Na2FeNiF7 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: 10.17188/1711734
title: Materials Data on B5H8CO6 by Materials Project

description: B5CH6O5H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and eight B5CH6O5 clusters. In each B5CH6O5 cluster, there are five inequivalent B+1.80+ sites. In the first B+1.80+ site, B+1.80+ is bonded in a bent 120 degrees geometry to one C3- and one O2- atom. The B–C bond length is 1.71 Å. The B–O bond length is 1.40 Å. In the second B+1.80+ site, B+1.80+ is bonded in a distorted bent 120 degrees geometry to one C3- and one O2- atom. The B–C bond length is 1.73 Å. The B–O bond length is 1.40 Å. In the third B+1.80+ site, B+1.80+ is bonded in a distorted bent 120 degrees geometry to one C3- and one O2- atom. The B–C bond length is 1.72 Å. The B–O bond length is 1.41 Å. In the fourth B+1.80+ site, B+1.80+ is bonded in a bent 120 degrees geometry to one C3- and one O2- atom. The B–C bond length is 1.71 Å. The B–O bond length is 1.41 Å. In the fifth B+1.80+ site, B+1.80+ is bonded in a distorted bent 120 degrees geometry to one C3- and one O2- atom. The B–C bond length is 1.72 Å. The B–O bond length is 1.40 Å. C3- is bonded in a 1-coordinate geometry to five B+1.80+ and one H+0.75+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C3- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B+1.80+ and one H+0.75+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B+1.80+ and one H+0.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B+1.80+ and one H+0.75+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B+1.80+ and one H+0.75+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one B+1.80+ and one H+0.75+ atom.
DOI: 10.17188/1711735
title: Materials Data on FeSnO6 by Materials Project

description: FeSnO6 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. All Fe–O bond lengths are 2.06 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. All Sn–O bond lengths are 2.13 Å. O is bonded in a distorted trigonal planar geometry to one Fe, one Sn, and one O atom. The O–O bond length is 1.49 Å.
DOI: 10.17188/1711736
title: Materials Data on Tb3Tm by Materials Project

description: TmTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Tb atoms to form TmTb12 cuboctahedra that share corners with four equivalent TmTb12 cuboctahedra, corners with eight equivalent TbTb8Tm4 cuboctahedra, edges with eight equivalent TmTb12 cuboctahedra, edges with sixteen equivalent TbTb8Tm4 cuboctahedra, faces with four equivalent TmTb12 cuboctahedra, and faces with fourteen TbTb8Tm4 cuboctahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Tm–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Tm and eight Tb atoms to form TbTb8Tm4 cuboctahedra that share corners with twelve equivalent TbTb8Tm4 cuboctahedra, edges with eight equivalent TmTb12 cuboctahedra, edges with sixteen TbTb8Tm4 cuboctahedra, faces with four equivalent TmTb12 cuboctahedra, and faces with fourteen TbTb8Tm4 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.55 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Tm and eight equivalent Tb atoms to form TbTb8Tm4 cuboctahedra that share corners with four equivalent TbTb8Tm4 cuboctahedra, corners with eight equivalent TmTb12 cuboctahedra, edges with twenty-four TbTb8Tm4 cuboctahedra, faces with six equivalent TmTb12 cuboctahedra, and faces with twelve TbTb8Tm4 cuboctahedra.
DOI: 10.17188/1711737
title: Materials Data on Li2GaCu3 by Materials Project

description: Li2Cu3Ga is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Ga atoms. There are three shorter (2.84 Å) and six longer (2.88 Å) Li–Cu bond lengths. All Li–Ga bond lengths are 2.89 Å. Cu is bonded to six equivalent Li, four equivalent Cu, and two equivalent Ga atoms to form CuLi6Ga2Cu4 cuboctahedra that share corners with four equivalent GaLi6Cu6 cuboctahedra, corners with fourteen equivalent CuLi6Ga2Cu4 cuboctahedra, edges with six equivalent CuLi6Ga2Cu4 cuboctahedra, faces with six equivalent GaLi6Cu6 cuboctahedra, and faces with twelve equivalent CuLi6Ga2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. Both Cu–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Li and six equivalent Cu atoms to form GaLi6Cu6 cuboctahedra that share corners with six equivalent GaLi6Cu6 cuboctahedra, corners with twelve equivalent CuLi6Ga2Cu4 cuboctahedra, edges with six equivalent GaLi6Cu6 cuboctahedra, and faces with eighteen equivalent CuLi6Ga2Cu4 cuboctahedra.
DOI: 10.17188/1711738
title: Materials Data on Na5Sn2 by Materials Project

description: Na5Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Na5Sn2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight Na atoms. There are six shorter (3.33 Å) and two longer (3.35 Å) Na–Na bond lengths. In the second Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. All Na–Sn bond lengths are 3.34 Å. In the third Na site, Na is bonded to three equivalent Na and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.33 Å) and three longer (3.39 Å) Na–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to seven Na atoms.
DOI: 10.17188/1711739
title: Materials Data on Fe7Co by Materials Project

description: Fe7Co is Tungsten-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to six equivalent Fe and two equivalent Co atoms. Both Fe–Co bond lengths are 2.48 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1711740
title: Materials Data on K4Mn(MoO4)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: 10.17188/1711741
title: Materials Data on Pm3Nd by Materials Project

description: Pm3Nd is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Nd atoms to form PmPm8Nd4 cuboctahedra that share corners with four equivalent NdPm12 cuboctahedra, corners with fourteen equivalent PmPm8Nd4 cuboctahedra, edges with six equivalent NdPm12 cuboctahedra, edges with twelve equivalent PmPm8Nd4 cuboctahedra, faces with four equivalent NdPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Nd4 cuboctahedra. There are two shorter (3.66 Å) and six longer (3.68 Å) Pm–Pm bond lengths. There are two shorter (3.67 Å) and two longer (3.68 Å) Pm–Nd bond lengths. Nd is bonded to twelve equivalent Pm atoms to form NdPm12 cuboctahedra that share corners with six equivalent NdPm12 cuboctahedra, corners with twelve equivalent PmPm8Nd4 cuboctahedra, edges with eighteen equivalent PmPm8Nd4 cuboctahedra, faces with eight equivalent NdPm12 cuboctahedra, and faces with twelve equivalent PmPm8Nd4 cuboctahedra.
DOI: 10.17188/1711742
title: Materials Data on Cs2ZnGe3Se8 by Materials Project

description: Cs2ZnGe3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.10 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.49–2.53 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Zn2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Zn2+, and one Ge4+ atom.
DOI: 10.17188/1711743
title: Materials Data on ThCl2 by Materials Project

description: ThCl2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight thorium dichloride molecules. Th is bonded in a linear geometry to two equivalent Cl atoms. Both Th–Cl bond lengths are 2.53 Å. Cl is bonded in a single-bond geometry to one Th atom.
DOI: 10.17188/1711744
title: Materials Data on Mg3Mn4O7 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: 10.17188/1711745
title: Materials Data on Ti5CoSb2 by Materials Project

description: Ti5CoSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.52 Å. All Ti–Sb bond lengths are 2.75 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Co and four equivalent Sb atoms. Both Ti–Co bond lengths are 2.56 Å. There are a spread of Ti–Sb bond distances ranging from 2.81–3.06 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Ti and two equivalent Co atoms. Both Co–Co bond lengths are 2.52 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.
DOI: 10.17188/1711746
title: Materials Data on Li3Fe(PO4)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: 10.17188/1711747
title: Materials Data on SrYb3 by Materials Project

description: SrYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Yb atoms to form SrYb12 cuboctahedra that share corners with six equivalent SrYb12 cuboctahedra, corners with twelve equivalent YbSr4Yb8 cuboctahedra, edges with eighteen YbSr4Yb8 cuboctahedra, faces with eight equivalent SrYb12 cuboctahedra, and faces with twelve YbSr4Yb8 cuboctahedra. There are six shorter (3.98 Å) and six longer (3.99 Å) Sr–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Sr and eight Yb atoms to form YbSr4Yb8 cuboctahedra that share corners with four equivalent SrYb12 cuboctahedra, corners with fourteen YbSr4Yb8 cuboctahedra, edges with six equivalent SrYb12 cuboctahedra, edges with twelve YbSr4Yb8 cuboctahedra, faces with four equivalent SrYb12 cuboctahedra, and faces with sixteen YbSr4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.92–4.04 Å. In the second Yb site, Yb is bonded to four equivalent Sr and eight equivalent Yb atoms to form YbSr4Yb8 cuboctahedra that share corners with four equivalent SrYb12 cuboctahedra, corners with fourteen YbSr4Yb8 cuboctahedra, edges with six equivalent SrYb12 cuboctahedra, edges with twelve equivalent YbSr4Yb8 cuboctahedra, faces with four equivalent SrYb12 cuboctahedra, and faces with sixteen YbSr4Yb8 cuboctahedra.
DOI: 10.17188/1711748
title: Materials Data on KIO2 by Materials Project

description: KO2I crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.98 Å. O is bonded to four equivalent K and two equivalent I atoms to form a mixture of corner, edge, and face-sharing OK4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both O–I bond lengths are 2.15 Å. I is bonded in a square co-planar geometry to four equivalent O atoms.
DOI: 10.17188/1711749
title: Materials Data on CsNdCdTe3 by Materials Project

description: CsNdCdTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.25 Å. Nd3+ is bonded to six Te2- atoms to form NdTe6 octahedra that share corners with two equivalent NdTe6 octahedra, edges with two equivalent NdTe6 octahedra, and edges with four equivalent CdTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.21 Å) and two longer (3.23 Å) Nd–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra and edges with four equivalent NdTe6 octahedra. There are two shorter (2.82 Å) and two longer (2.92 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Nd3+, and one Cd2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Nd3+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1711750
title: Materials Data on Ti4Fe(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
DOI: 10.5281/zenodo.4480815
title: Cross-Language Vulnerability Dataset with File Changes and Commit Messages

description: Cross-Language Vulnerability Dataset with File Changes and Commit Messages
DOI: 10.17188/1711751
title: Materials Data on LaFeAsO 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.4480814
title: Cross-Language Vulnerability Dataset with File Changes and Commit Messages

description: Cross-Language Vulnerability Dataset with File Changes and Commit Messages
DOI: 10.17188/1711752
title: Materials Data on NaLiMn2Fe4(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