cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701493
title: Materials Data on FePNO4F by Materials Project

description: (FePO4F)2N2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight ammonia molecules and one FePO4F framework. In the FePO4F framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. There are one shorter (1.99 Å) and one longer (2.01 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. Both Fe–F bond lengths are 1.97 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 corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms.
DOI: 10.17188/1701494
title: Materials Data on Ga40AgMo8 by Materials Project

description: Mo8AgGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to one Ag and nine Ga atoms. The Mo–Ag bond length is 3.05 Å. There are a spread of Mo–Ga bond distances ranging from 2.61–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 Å. Ag is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Ag–Ga bond lengths are 2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.98 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.88 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.77 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Ag, and five Ga atoms.
DOI: 10.17188/1701495
title: Materials Data on CoH3 by Materials Project

description: CoH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co1+ is bonded to twelve equivalent H+0.33- atoms to form a mixture of face and corner-sharing CoH12 cuboctahedra. All Co–H bond lengths are 1.85 Å. H+0.33- is bonded in a square co-planar geometry to four equivalent Co1+ atoms.
DOI: 10.17188/1701496
title: Materials Data on DyAl3(BO3)4 by Materials Project

description: DyAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.34 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1701497
title: Materials Data on PuTiO3 by Materials Project

description: PuTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Pu–O bond lengths are 2.77 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1701498
title: Materials Data on PuH24C8N2(Cl2O)2 by Materials Project

description: Pu(OCl2)2(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two Pu(OCl2)2 clusters. In each Pu(OCl2)2 cluster, Pu6+ is bonded in a distorted octahedral geometry to two O2- and four Cl1- atoms. Both Pu–O bond lengths are 1.79 Å. There are two shorter (2.64 Å) and two longer (2.67 Å) Pu–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pu6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pu6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pu6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pu6+ atom.
DOI: 10.17188/1701499
title: Materials Data on ScBiRu2 by Materials Project

description: ScRu2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScRu2Bi ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.21 Å. Ru is bonded in a linear geometry to one Sc and one Bi atom. The Ru–Bi bond length is 2.58 Å. Bi is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1701500
title: Materials Data on Hg by Materials Project

description: Hg is beta structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional and consists of twelve mercury molecules and one Hg framework. In the Hg framework, Hg is bonded in a distorted trigonal planar geometry to three equivalent Hg atoms. All Hg–Hg bond lengths are 3.24 Å.
DOI: 10.17188/1701501
title: Materials Data on ZnNiP2O7 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: 10.17188/1701502
title: Materials Data on Na2ReO3 by Materials Project

description: Na2ReO3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing NaO6 octahedra. All Na–O bond lengths are 2.46 Å. Re4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Re–O bond lengths are 1.84 Å. O2- is bonded in a 5-coordinate geometry to four Na1+ and one Re4+ atom.
DOI: 10.17188/1701503
title: Materials Data on Li2H12C8N2O13 by Materials Project

description: Li2C6NH12O13C2N crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two n-methyl methanimine molecules and two Li2C6NH12O13 ribbons oriented in the (1, 0, 0) direction. In each Li2C6NH12O13 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 Å. In the second Li1+ site, Li1+ is bonded in a distorted square pyramidal geometry to one N3- and four O2- atoms. The Li–N bond length is 2.14 Å. There are two shorter (2.07 Å) and two longer (2.13 Å) Li–O bond lengths. There are three inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. In the second C+2.25+ site, C+2.25+ 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 third C+2.25+ site, C+2.25+ 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. N3- is bonded in a trigonal planar geometry to one Li1+ and two equivalent C+2.25+ atoms. There are six 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 0.98 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. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.22 Å) H–O bond length. In the sixth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.25+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one C+2.25+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.25+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C+2.25+ atom.
DOI: 10.17188/1701504
title: Materials Data on FeOF 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: 10.17188/1701505
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(BH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.06 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1701506
title: Materials Data on CuGe3 by Materials Project

description: Ge3Cu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Ge atoms to form CuGe12 cuboctahedra that share corners with six equivalent CuGe12 cuboctahedra, corners with twelve equivalent GeCu4Ge8 cuboctahedra, edges with eighteen equivalent GeCu4Ge8 cuboctahedra, faces with eight equivalent CuGe12 cuboctahedra, and faces with twelve equivalent GeCu4Ge8 cuboctahedra. There are six shorter (2.85 Å) and six longer (2.92 Å) Cu–Ge bond lengths. Ge is bonded to four equivalent Cu and eight equivalent Ge atoms to form distorted GeCu4Ge8 cuboctahedra that share corners with four equivalent CuGe12 cuboctahedra, corners with fourteen equivalent GeCu4Ge8 cuboctahedra, edges with six equivalent CuGe12 cuboctahedra, edges with twelve equivalent GeCu4Ge8 cuboctahedra, faces with four equivalent CuGe12 cuboctahedra, and faces with sixteen equivalent GeCu4Ge8 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.80–3.03 Å.
DOI: 10.17188/1701507
title: Materials Data on Sr3GeO5 by Materials Project

description: Sr3GeO5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.85 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom.
DOI: 10.17188/1701508
title: Materials Data on NaV3(FeO4)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: 10.17188/1701509
title: Materials Data on UGaFe by Materials Project

description: UFeGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Fe and six Ga atoms. There are four shorter (2.78 Å) and one longer (2.80 Å) U–Fe bond lengths. There are two shorter (2.99 Å) and four longer (3.12 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Fe and six Ga atoms. There are a spread of U–Fe bond distances ranging from 2.76–2.80 Å. There are two shorter (2.99 Å) and four longer (3.12 Å) U–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Fe–Ga bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.51 Å) and four longer (2.52 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six U, four Fe, and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Fe4 cuboctahedra. Both Ga–Ga bond lengths are 2.69 Å. In the second Ga site, Ga is bonded to six U, four Fe, and two Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Fe4 cuboctahedra. The Ga–Ga bond length is 2.68 Å.
DOI: 10.17188/1701510
title: Materials Data on Pt(S3N)2 by Materials Project

description: PtS6N2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and two PtS6 clusters. In each PtS6 cluster, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent S2- atoms. Both S–S bond lengths are 2.03 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to one Pt2+ and one S2- atom.
DOI: 10.17188/1701511
title: Materials Data on LiFe2(BO3)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: 10.17188/1701512
title: Materials Data on LiMnO2 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: 10.17188/1701513
title: Materials Data on Mn3(OF2)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: 10.17188/1701514
title: Materials Data on Be3Cu by Materials Project

description: Be3Cu crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four Cu atoms to form a mixture of distorted face, edge, and corner-sharing BeBe8Cu4 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.08–2.44 Å. There are a spread of Be–Cu bond distances ranging from 2.39–2.45 Å. In the second Be site, Be is bonded to seven Be and five Cu atoms to form a mixture of face, edge, and corner-sharing BeBe7Cu5 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.08–2.43 Å. There are a spread of Be–Cu bond distances ranging from 2.45–2.50 Å. In the third Be site, Be is bonded to nine Be and three equivalent Cu atoms to form BeBe9Cu3 cuboctahedra that share corners with eighteen BeBe8Cu4 cuboctahedra, edges with six equivalent BeBe9Cu3 cuboctahedra, and faces with eighteen BeBe8Cu4 cuboctahedra. All Be–Be bond lengths are 2.44 Å. All Be–Cu bond lengths are 2.44 Å. In the fourth Be site, Be is bonded to six Be and six Cu atoms to form BeBe6Cu6 cuboctahedra that share corners with eighteen BeBe8Cu4 cuboctahedra, edges with six equivalent BeBe6Cu6 cuboctahedra, and faces with eighteen BeBe8Cu4 cuboctahedra. All Be–Cu bond lengths are 2.45 Å. In the fifth Be site, Be is bonded in a 4-coordinate geometry to twelve Be and four Cu atoms. There are one shorter (2.49 Å) and three longer (2.54 Å) Be–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to twelve Be and four Cu atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to thirteen Be and three equivalent Cu atoms. In the third Cu site, Cu is bonded in a 12-coordinate geometry to fifteen Be and one Cu atom.
DOI: 10.17188/1701515
title: Materials Data on Fe(O2F)2 by Materials Project

description: FeO4F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four oxygen molecules and two Fe(OF)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(OF)2 ribbon, Fe is bonded in a tetrahedral geometry to two O and two F atoms. Both Fe–O bond lengths are 1.96 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Fe–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1701516
title: Materials Data on Li2CeSn by Materials Project

description: Li2CeSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Sn atoms. All Li–Ce bond lengths are 2.98 Å. All Li–Sn bond lengths are 2.98 Å. Ce is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Sn atoms. All Ce–Sn bond lengths are 3.44 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ce atoms.
DOI: 10.17188/1701517
title: Materials Data on Li4VO4F 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: 10.17188/1701519
title: Materials Data on K2LiSbF6 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