cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758422
title: Materials Data on La6Al4Fe9As by Materials Project

description: La6Fe9Al4As crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Fe, four equivalent Al, and one As atom. There are four shorter (3.09 Å) and four longer (3.23 Å) La–Fe bond lengths. All La–Al bond lengths are 3.28 Å. The La–As bond length is 3.44 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Fe, three equivalent Al, and two equivalent As atoms. The La–Fe bond length is 3.18 Å. There are two shorter (3.32 Å) and one longer (3.40 Å) La–Al bond lengths. Both La–As bond lengths are 3.37 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.56 Å. Both Fe–Al bond lengths are 2.61 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. The Fe–Fe bond length is 2.65 Å. There are one shorter (2.52 Å) and two longer (2.59 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.73 Å. As is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1758423
title: Materials Data on TaCo4Mo by Materials Project

description: TaMoCo4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to one Mo and twelve Co atoms. The Ta–Mo bond length is 2.84 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.85 Å. Mo is bonded in a 1-coordinate geometry to one Ta, three equivalent Mo, and twelve Co atoms. All Mo–Mo bond lengths are 2.86 Å. There are a spread of Mo–Co bond distances ranging from 2.71–2.79 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the third Co site, Co is bonded to three equivalent Ta, three equivalent Mo, and six Co atoms to form CoTa3Co6Mo3 cuboctahedra that share corners with eighteen CoCo6Mo6 cuboctahedra, edges with six equivalent CoTa3Co6Mo3 cuboctahedra, and faces with eighteen CoCo6Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.39 Å) Co–Co bond lengths.
DOI: 10.17188/1758424
title: Materials Data on Er2C by Materials Project

description: Er2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Er2C sheets oriented in the (0, 0, 1) direction. Er is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Er–C bond lengths are 2.45 Å. C is bonded to six equivalent Er atoms to form edge-sharing CEr6 octahedra.
DOI: 10.17188/1758425
title: Materials Data on H12PdC4(NO5)2 by Materials Project

description: Pd(CO2)4(NH4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and two Pd(CO2)4 clusters. In each Pd(CO2)4 cluster, Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom.
DOI: 10.17188/1758427
title: Materials Data on AlFeIr2 by Materials Project

description: FeIr2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Fe–Ir bond lengths are 2.62 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Al atoms. All Ir–Al bond lengths are 2.62 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1758428
title: Materials Data on Y8Te3 by Materials Project

description: Y8Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded in a distorted linear geometry to two Te atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.24 Å) and one longer (3.28 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.15 Å) and one longer (3.18 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.18 Å) Y–Te bond lengths. In the sixth Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.12 Å) and one longer (3.23 Å) Y–Te bond lengths. In the seventh Y site, Y is bonded in a distorted L-shaped geometry to two equivalent Te atoms. Both Y–Te bond lengths are 3.17 Å. In the eighth Y site, Y is bonded in a distorted L-shaped geometry to two Te atoms. Both Y–Te bond lengths are 3.27 Å. In the ninth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. In the tenth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.13 Å) and two longer (3.18 Å) Y–Te bond lengths. In the eleventh Y site, Y is bonded in a distorted single-bond geometry to one Te atom. The Y–Te bond length is 3.25 Å. In the twelfth Y site, Y is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Y–Te bond lengths. In the thirteenth Y site, Y is bonded in a distorted single-bond geometry to one Te atom. The Y–Te bond length is 3.22 Å. In the fourteenth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifteenth Y site, Y is bonded to four Te atoms to form distorted corner-sharing YTe4 trigonal pyramids. There are a spread of Y–Te bond distances ranging from 3.16–3.26 Å. In the sixteenth Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to eight Y atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the fourth Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids. In the fifth Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1758429
title: Materials Data on YNO4 by Materials Project

description: YONO3 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one YONO3 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.61 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one N5+ atom.
DOI: 10.17188/1758430
title: Materials Data on Li2CoP2O7 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: 10.17188/1758431
title: Materials Data on LaMgCrS4 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: 10.17188/1758432
title: Materials Data on LiV3F10 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: 10.17188/1758433
title: Materials Data on LiMgIn2 by Materials Project

description: LiMgIn2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Li–Mg bond lengths are 3.10 Å. All Li–In bond lengths are 3.10 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Mg–In bond lengths are 3.10 Å. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All In–In bond lengths are 3.10 Å. In the second In site, In is bonded to four equivalent Li and four equivalent In atoms to form distorted edge-sharing InLi4In4 tetrahedra.
DOI: 10.17188/1758434
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgSb2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 5-coordinate geometry to five Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.02–3.08 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three equivalent Mg2+ and three Sb1- atoms. There are one shorter (2.99 Å) and two longer (3.22 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and one Sb1- atom.
DOI: 10.17188/1758435
title: Materials Data on Nb2Ni3Ge by Materials Project

description: Nb2Ni3Ge is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Ni, and three equivalent Ge atoms. There are one shorter (2.95 Å) and three longer (2.99 Å) Nb–Nb bond lengths. There are three shorter (2.79 Å) and six longer (2.87 Å) Nb–Ni bond lengths. All Nb–Ge bond lengths are 2.88 Å. Ni is bonded to six equivalent Nb, four equivalent Ni, and two equivalent Ge atoms to form NiNb6Ni4Ge2 cuboctahedra that share corners with four equivalent GeNb6Ni6 cuboctahedra, corners with fourteen equivalent NiNb6Ni4Ge2 cuboctahedra, edges with six equivalent NiNb6Ni4Ge2 cuboctahedra, faces with six equivalent GeNb6Ni6 cuboctahedra, and faces with twelve equivalent NiNb6Ni4Ge2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.43 Å. Ge is bonded to six equivalent Nb and six equivalent Ni atoms to form GeNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb6Ni4Ge2 cuboctahedra, edges with six equivalent GeNb6Ni6 cuboctahedra, faces with two equivalent GeNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb6Ni4Ge2 cuboctahedra.
DOI: 10.17188/1758436
title: Materials Data on PrCo3Ni2 by Materials Project

description: PrCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to twelve equivalent Co and six equivalent Ni atoms. All Pr–Co bond lengths are 3.20 Å. All Pr–Ni bond lengths are 2.87 Å. Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form a mixture of edge, face, and corner-sharing CoPr4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.49 Å. All Co–Ni bond lengths are 2.47 Å. Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms.
DOI: 10.17188/1758437
title: Materials Data on Ca2CdP2 by Materials Project

description: Ca2CdP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five P3- atoms to form CaP5 square pyramids that share corners with four equivalent CaP5 square pyramids, corners with four equivalent CdP4 tetrahedra, corners with seven equivalent CaP5 trigonal bipyramids, edges with two equivalent CaP5 square pyramids, edges with three equivalent CdP4 tetrahedra, and edges with two equivalent CaP5 trigonal bipyramids. There are a spread of Ca–P bond distances ranging from 2.89–3.09 Å. In the second Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 trigonal bipyramids that share corners with seven equivalent CaP5 square pyramids, corners with two equivalent CdP4 tetrahedra, corners with four equivalent CaP5 trigonal bipyramids, edges with two equivalent CaP5 square pyramids, edges with four equivalent CdP4 tetrahedra, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Ca–P bond distances ranging from 2.88–3.02 Å. Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CaP5 square pyramids, corners with four equivalent CdP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with three equivalent CaP5 square pyramids, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Cd–P bond distances ranging from 2.59–2.77 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Cd2+ atoms. In the second P3- site, P3- is bonded to four Ca2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PCa4Cd2 octahedra. The corner-sharing octahedral tilt angles are 75°.
DOI: 10.17188/1758438
title: Materials Data on UCu2Sn by Materials Project

description: UCu2Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are four shorter (2.83 Å) and two longer (2.86 Å) U–Cu bond lengths. There are two shorter (3.34 Å) and four longer (3.37 Å) U–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent U, one Cu, and four equivalent Sn atoms. The Cu–Cu bond length is 2.33 Å. There are a spread of Cu–Sn bond distances ranging from 2.80–2.96 Å. Sn is bonded in a 2-coordinate geometry to six equivalent U and eight equivalent Cu atoms.
DOI: 10.17188/1758439
title: Materials Data on Co(W3Cl7)2 by Materials Project

description: Co(W3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one CoCl6 octahedra and edges with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent WCl5 square pyramids. All Co–Cl bond lengths are 2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one W2+ and one Co2+ atom.
DOI: 10.17188/1758440
title: Materials Data on KV4Ag11O16 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: 10.17188/1758442
title: Materials Data on Yb2Sn5Pd3 by Materials Project

description: Yb2Pd3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to five Pd and eight Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.92–3.38 Å. There are a spread of Yb–Sn bond distances ranging from 3.20–3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Pd and six Sn atoms. Both Yb–Pd bond lengths are 3.29 Å. There are four shorter (3.24 Å) and two longer (3.27 Å) Yb–Sn bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Yb and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.94 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.83 Å. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.76–2.91 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Yb and four Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Yb, three equivalent Pd, and one Sn atom. The Sn–Sn bond length is 3.10 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Yb and four Pd atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Yb and four Pd atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Yb, three Pd, and one Sn atom.
DOI: 10.17188/1758444
title: Materials Data on LiMnSiO4 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: 10.17188/1758445
title: Materials Data on Al2Zn by Materials Project

description: ZnAl2 is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zn is bonded to six equivalent Zn and six equivalent Al atoms to form ZnAl6Zn6 cuboctahedra that share corners with six equivalent ZnAl6Zn6 cuboctahedra, corners with six equivalent AlAl9Zn3 cuboctahedra, edges with six equivalent ZnAl6Zn6 cuboctahedra, edges with eighteen equivalent AlAl9Zn3 cuboctahedra, faces with six equivalent ZnAl6Zn6 cuboctahedra, and faces with twelve equivalent AlAl9Zn3 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. All Zn–Al bond lengths are 2.82 Å. Al is bonded to three equivalent Zn and nine equivalent Al atoms to form AlAl9Zn3 cuboctahedra that share corners with three equivalent ZnAl6Zn6 cuboctahedra, corners with nine equivalent AlAl9Zn3 cuboctahedra, edges with nine equivalent ZnAl6Zn6 cuboctahedra, edges with fifteen equivalent AlAl9Zn3 cuboctahedra, faces with six equivalent ZnAl6Zn6 cuboctahedra, and faces with twelve equivalent AlAl9Zn3 cuboctahedra. There are six shorter (2.83 Å) and three longer (2.85 Å) Al–Al bond lengths.
DOI: 10.17188/1758446
title: Materials Data on Cd(BrO2)2 by Materials Project

description: Cd(O2Br)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cd is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Cd–O bond lengths are 2.16 Å. All Cd–Br bond lengths are 2.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent O and one Br atom. Both O–O bond lengths are 1.94 Å. The O–Br bond length is 1.97 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Cd, two equivalent O, and one Br atom. The O–Br bond length is 2.13 Å. Br is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.
DOI: 10.17188/1758447
title: Materials Data on LiGa2Co by Materials Project

description: LiCoGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCoGa2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.72 Å. Co is bonded in a linear geometry to two equivalent Ga atoms. Both Co–Ga bond lengths are 2.32 Å. Ga is bonded in a linear geometry to one Li and one Co atom.
DOI: 10.17188/1758448
title: Materials Data on Li3Fe2(PO5)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