cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701163
title: Materials Data on Ho2Si3Pd by Materials Project

description: Ho2PdSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to two equivalent Pd and ten Si atoms to form a mixture of edge and face-sharing HoSi10Pd2 cuboctahedra. Both Ho–Pd bond lengths are 3.13 Å. There are a spread of Ho–Si bond distances ranging from 3.05–3.13 Å. In the second Ho site, Ho is bonded to four equivalent Pd and eight Si atoms to form a mixture of edge and face-sharing HoSi8Pd4 cuboctahedra. All Ho–Pd bond lengths are 3.12 Å. There are a spread of Ho–Si bond distances ranging from 3.07–3.12 Å. Pd is bonded in a 3-coordinate geometry to six Ho and three Si atoms. All Pd–Si bond lengths are 2.36 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to six Ho, two equivalent Pd, and one Si atom. In the third Si site, Si is bonded in a 1-coordinate geometry to six Ho, one Pd, and two equivalent Si atoms.
DOI: 10.17188/1701165
title: Materials Data on Li4Mn3Ni2Sn3O16 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: 10.17188/1701166
title: Materials Data on BaO 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: 10.17188/1701167
title: Materials Data on Rb2RuAuF6 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: 10.17188/1701169
title: Materials Data on CuH16PtC4N4O11 by Materials Project

description: Pt(NH3)4CuC4O9(H2O)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four water molecules, two CuC4O9 clusters, and two Pt(NH3)4 clusters. In each CuC4O9 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There is one shorter (1.87 Å) and four longer (1.99 Å) Cu–O bond length. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ 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. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In each Pt(NH3)4 cluster, Pt2+ is bonded in a square co-planar geometry to four N3- atoms. All Pt–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1701170
title: Materials Data on Er11(AlGe4)2 by Materials Project

description: Al2Er11Ge8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to four equivalent Al and five Ge atoms. All Er–Al bond lengths are 3.26 Å. There are four shorter (3.19 Å) and one longer (3.50 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to one Al and six Ge atoms to form distorted ErAlGe6 pentagonal bipyramids that share corners with eight equivalent ErGe7 pentagonal bipyramids, an edgeedge with one ErAlGe6 pentagonal bipyramid, and faces with six ErAlGe6 pentagonal bipyramids. The Er–Al bond length is 3.13 Å. There are a spread of Er–Ge bond distances ranging from 2.76–3.38 Å. In the third Er site, Er is bonded to seven Ge atoms to form distorted ErGe7 pentagonal bipyramids that share corners with seven ErAlGe6 pentagonal bipyramids, edges with two equivalent ErGe7 pentagonal bipyramids, and faces with six ErAlGe6 pentagonal bipyramids. There are a spread of Er–Ge bond distances ranging from 2.88–3.27 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Er–Al bond lengths are 3.11 Å. There are a spread of Er–Ge bond distances ranging from 2.89–3.03 Å. Al is bonded in a 11-coordinate geometry to seven Er, two equivalent Al, and two equivalent Ge atoms. Both Al–Al bond lengths are 2.67 Å. Both Al–Ge bond lengths are 3.13 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Er, one Al, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1701171
title: Materials Data on FeCu2SbO6 by Materials Project

description: Cu2FeSbO6 is Hausmannite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Cu–O bond distances ranging from 1.97–2.39 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe3+, two Cu2+, and one Sb5+ atom to form distorted corner-sharing OFeCu2Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two Cu2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two Cu2+, and one Sb5+ atom.
DOI: 10.17188/1701172
title: Materials Data on CaCrO6 by Materials Project

description: CaCrO6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca, one Cr, and one O atom. The O–O bond length is 1.70 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cr atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.26 Å.
DOI: 10.17188/1701173
title: Materials Data on Zn2SbN3 by Materials Project

description: Zn2SbN3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent SbN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.16 Å. Sb5+ is bonded to four N3- atoms to form SbN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.07 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zn2+ and one Sb5+ atom to form corner-sharing NZn3Sb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sb5+ atoms to form corner-sharing NZn2Sb2 tetrahedra.
DOI: 10.17188/1701174
title: Materials Data on Eu4Ti3O10 by Materials Project

description: Eu4Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.80 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with eight equivalent EuO12 cuboctahedra, faces with five equivalent EuO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.74–2.81 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Eu2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1701175
title: Materials Data on NaVO3 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: 10.17188/1701177
title: Materials Data on Ho2FeSi4 by Materials Project

description: Ho2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Ho–Si bond distances ranging from 3.00–3.24 Å. In the second Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Ho–Si bond distances ranging from 3.05–3.18 Å. Fe2+ is bonded to four Si2- atoms to form distorted corner-sharing FeSi4 trigonal pyramids. There are two shorter (2.19 Å) and two longer (2.21 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ho3+ and three Si2- atoms. There are two shorter (2.39 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ho3+ and three Si2- atoms. The Si–Si bond length is 2.39 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to five Ho3+, two equivalent Fe2+, and one Si2- atom. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to five Ho3+, two equivalent Fe2+, and one Si2- atom.
DOI: 10.17188/1701178
title: Materials Data on Tb3(Co2Sn)4 by Materials Project

description: Tb3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 3.06–3.56 Å. There are a spread of Tb–Sn bond distances ranging from 3.17–3.26 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Tb and four Sn atoms. There are three shorter (2.52 Å) and one longer (2.64 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Tb, seven Co, and three equivalent Sn atoms to form distorted CoTb2Co7Sn3 cuboctahedra that share corners with four equivalent CoTb2Co7Sn3 cuboctahedra, corners with five equivalent SnTb4Co8 cuboctahedra, faces with six equivalent SnTb4Co8 cuboctahedra, and faces with eight CoTb2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.60 Å. There are one shorter (2.65 Å) and two longer (2.66 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Tb, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.68–2.81 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnTb4Co8 cuboctahedra, faces with six equivalent SnTb4Co8 cuboctahedra, and faces with eight CoTb2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Tb and eight Co atoms to form distorted SnTb4Co8 cuboctahedra that share corners with four equivalent SnTb4Co8 cuboctahedra, corners with six CoTb2Co7Sn3 cuboctahedra, faces with eight CoTb2Co7Sn3 cuboctahedra, and faces with eight equivalent SnTb4Co8 cuboctahedra.
DOI: 10.17188/1701179
title: Materials Data on AgC by Materials Project

description: AgC is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ag2+ is bonded to four equivalent C2- atoms to form corner-sharing AgC4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.15 Å) Ag–C bond lengths. C2- is bonded to four equivalent Ag2+ atoms to form corner-sharing CAg4 tetrahedra.
DOI: 10.17188/1701180
title: Materials Data on NiH8(NO5)2 by Materials Project

description: NiH8(NO5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NiH8(NO5)2 clusters. In one of the NiH8(NO5)2 clusters, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In one of the NiH8(NO5)2 clusters, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.08 Å) and two longer (2.12 Å) Ni–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1701181
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.17 Å. Cr3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.91–1.95 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1701182
title: Materials Data on Ce(PIr)2 by Materials Project

description: CeIr2P2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Ir and eight P atoms. There are four shorter (3.19 Å) and four longer (3.23 Å) Ce–Ir bond lengths. There are four shorter (3.12 Å) and four longer (3.15 Å) Ce–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ce and four equivalent P atoms to form a mixture of distorted edge and face-sharing IrCe4P4 cuboctahedra. All Ir–P bond lengths are 2.48 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce and five P atoms. There are four shorter (2.35 Å) and one longer (2.36 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms.
DOI: 10.17188/1701183
title: Materials Data on Mg2Nb2FeO8 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: 10.17188/1701184
title: Materials Data on RbNa2FeF6 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: 10.17188/1701185
title: Materials Data on Na3Li3V2F12 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: 10.17188/1701187
title: Materials Data on KLiMnO2 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