cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737071
title: Materials Data on Mg4FeO5 by Materials Project

description: Mg4FeO5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.12 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Fe–O bond lengths are 2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMg3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1737072
title: Materials Data on Nd2Th3O9 by Materials Project

description: Th3Nd2O9 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.49 Å) Th–O bond lengths. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form ONd2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five ONd2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six ONd2Th2 tetrahedra.
DOI: 10.17188/1737073
title: Materials Data on Li3CrO4 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: 10.17188/1737075
title: Materials Data on La6CoCl11 by Materials Project

description: La6Cl11Co crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to one Co and seven Cl atoms. The La–Co bond length is 3.00 Å. There are a spread of La–Cl bond distances ranging from 2.77–3.34 Å. In the second La site, La is bonded in a 8-coordinate geometry to one Co and seven Cl atoms. The La–Co bond length is 3.05 Å. There are a spread of La–Cl bond distances ranging from 2.88–3.21 Å. In the third La site, La is bonded to one Co and six Cl atoms to form distorted corner-sharing LaCoCl6 pentagonal bipyramids. The La–Co bond length is 2.45 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.20 Å. Co is bonded to six La atoms to form CoLa6 octahedra that share corners with four equivalent ClLa4 tetrahedra and edges with two equivalent ClLa4 tetrahedra. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three La atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three La atoms. In the third Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fourth Cl site, Cl is bonded in a see-saw-like geometry to four La atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four La atoms. In the sixth Cl site, Cl is bonded in a distorted see-saw-like geometry to four La atoms. In the seventh Cl site, Cl is bonded to four La atoms to form distorted ClLa4 tetrahedra that share corners with two equivalent CoLa6 octahedra, an edgeedge with one CoLa6 octahedra, and an edgeedge with one ClLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–41°.
DOI: 10.17188/1737076
title: Materials Data on RbTm(MoO4)2 by Materials Project

description: RbTm(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.36 Å. Tm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.72 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent Tm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Tm3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Tm3+, and one Mo6+ atom.
DOI: 10.17188/1737077
title: Materials Data on Sr2ReNiO6 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: 10.17188/1737078
title: Materials Data on Li4Mn3Fe(BO3)4 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: 10.17188/1737079
title: Materials Data on Mn4Fe2Sb3 by Materials Project

description: Mn4Fe2Sb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four Mn, four equivalent Fe, and four Sb atoms to form distorted MnMn4Fe4Sb4 cuboctahedra that share corners with four equivalent MnMn4Fe4Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) Mn–Mn bond lengths. All Mn–Fe bond lengths are 2.81 Å. All Mn–Sb bond lengths are 2.69 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Fe and five Sb atoms. All Mn–Fe bond lengths are 2.56 Å. There are four shorter (2.81 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five equivalent Sb atoms. Both Mn–Fe bond lengths are 2.67 Å. There are one shorter (2.73 Å) and four longer (2.81 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five Sb atoms. Both Mn–Fe bond lengths are 2.66 Å. There are one shorter (2.77 Å) and four longer (2.81 Å) Mn–Sb bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the second Fe site, Fe is bonded to eight Mn and four Sb atoms to form FeMn8Sb4 cuboctahedra that share corners with four equivalent FeMn8Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to five Mn and four equivalent Fe atoms.
DOI: 10.17188/1737080
title: Materials Data on Fe4OF8 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: 10.17188/1737081
title: Materials Data on Li2VCrP2(HO5)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: 10.17188/1737082
title: Materials Data on Cd4RuN4 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: 10.17188/1737083
title: Materials Data on Ca3(B3O10)2 by Materials Project

description: Ca3(B3O10)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.02 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one B atom. In the second O site, O is bonded in a water-like geometry to two B atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a water-like geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.
DOI: 10.17188/1737084
title: Materials Data on MgB3 by Materials Project

description: MgB3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to one Mg and twelve B atoms. The Mg–Mg bond length is 2.85 Å. There are eight shorter (2.83 Å) and four longer (2.96 Å) Mg–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Mg and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.75 Å. In the second B site, B is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent B atoms.
DOI: 10.17188/1737085
title: Materials Data on LiV2OF5 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: 10.17188/1737086
title: Materials Data on Eu3Ta5O15 by Materials Project

description: Eu3Ta5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.77 Å) and one longer (2.89 Å) Eu–O bond lengths. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share faces with two equivalent EuO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.78 Å) Eu–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Eu2+ and two equivalent Ta+4.80+ atoms.
DOI: 10.17188/1737087
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are five inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1737088
title: Materials Data on GdCoSi3 by Materials Project

description: GdCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd3+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing GdSi12 cuboctahedra. There are a spread of Gd–Si bond distances ranging from 2.96–3.22 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.23 Å) and four longer (2.25 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Gd3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.60 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Gd3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1737089
title: Materials Data on Hg2W2O7 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: 10.17188/1737090
title: Materials Data on Co(PO3)4 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: 10.17188/1737091
title: Materials Data on Rb3HoCl6 by Materials Project

description: Rb3HoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent Cl1- atoms to form distorted RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All Rb–Cl bond lengths are 4.07 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.12 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to five Rb1+ and one Ho3+ atom.
DOI: 10.17188/1737092
title: Materials Data on V2O5 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: 10.17188/1737093
title: Materials Data on Cs2NaPrCl6 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: 10.17188/1737094
title: Materials Data on LiLuO2 by Materials Project

description: LiLuO2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Lu3 square pyramids.
DOI: 10.17188/1737095
title: Materials Data on Li4Ti3Co3(SbO8)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: 10.17188/1737096
title: Materials Data on Tl3GaF6 by Materials Project

description: Tl3GaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent GaF6 octahedra. All Tl–F bond lengths are 3.26 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.65 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a 2-coordinate geometry to five Tl1+ and one Ga3+ atom.
DOI: 10.17188/1737097
title: Materials Data on K2RbCeI6 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: 10.17188/1737098
title: Materials Data on LiFeAsO4 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