cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284585
title: Materials Data on LiMnPO4 by Materials Project

description: LiMnPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.33 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 two equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1284586
title: Materials Data on BaPrO3 by Materials Project

description: BaPrO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.35 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1284588
title: Materials Data on KNaMg5(Si2O5)6 by Materials Project

description: KNaMg5(Si2O5)6 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (2.94 Å) and six longer (3.07 Å) K–O bond lengths. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.65 Å) and six longer (2.96 Å) Na–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.16 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1284592
title: Materials Data on ErZr11Si11PO48 by Materials Project

description: ErZr11Si11PO48 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.38 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.25 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.55 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom. The O–Si bond length is 1.64 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom.
DOI: 10.17188/1284594
title: Materials Data on NaP3(PbO3)4 by Materials Project

description: NaP3(PbO3)4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one P5+ atom.
DOI: 10.17188/1284599
title: Materials Data on BaPrO3 by Materials Project

description: BaPrO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are three shorter (2.68 Å) and six longer (3.25 Å) Ba–O bond lengths. Pr4+ is bonded to six equivalent O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Pr–O bond lengths are 2.35 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1284601
title: Materials Data on Cu4H24C13N7Cl by Materials Project

description: Cu4C5N5Cl(N(CH3)4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Cu4C5N5Cl framework. In the Cu4C5N5Cl framework, there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two C+0.46- and two N3- atoms to form edge-sharing CuC2N2 tetrahedra. There are one shorter (1.99 Å) and one longer (2.12 Å) Cu–C bond lengths. There is one shorter (1.94 Å) and one longer (1.95 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.90 Å. The Cu–Cl bond length is 2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.89 Å. The Cu–Cl bond length is 2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded to three C+0.46- and one N3- atom to form edge-sharing CuC3N tetrahedra. There are a spread of Cu–C bond distances ranging from 1.91–2.13 Å. The Cu–N bond length is 1.95 Å. There are five inequivalent C+0.46- sites. In the first C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.
DOI: 10.17188/1284605
title: Materials Data on SrPrGaCuO5 by Materials Project

description: SrPrCuGaO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.96 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.30–2.52 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.67 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.81–1.98 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–78°. There are a spread of Ga–O bond distances ranging from 1.79–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Pr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Pr3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one Pr3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Pr3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom.
DOI: 10.17188/1284608
title: Materials Data on MnSnO3 by Materials Project

description: MnSnO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.14 Å) and three longer (2.36 Å) Mn–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (2.07 Å) and three longer (2.15 Å) Sn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mn2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1284609
title: Materials Data on FeOF (SG:92) 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: 10.17188/1284612
title: Materials Data on SrLaTiMnO6 by Materials Project

description: SrLaTiMnO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.82 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three equivalent La3+, and two equivalent Mn3+ atoms.
DOI: 10.17188/1284615
title: Materials Data on Li7Mn10O24 (SG:5) 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: 10.17188/1284616
title: Materials Data on Sr2V3O9 (SG:1) 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: 10.17188/1284618
title: Materials Data on Bi6W4O21 (SG:1) 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: 10.17188/1284619
title: Materials Data on CrHO2 (SG:14) 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: 10.17188/1284620
title: Materials Data on Li7Mn10O20 (SG:1) 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: 10.17188/1284621
title: Materials Data on Ti2Fe4O9 (SG:1) 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: 10.17188/1284622
title: Materials Data on Co8(BiO4)5 (SG:1) 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: 10.17188/1284623
title: Materials Data on TiNiO3 (SG:1) 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: 10.17188/1284624
title: Materials Data on Li2NiO3 (SG:15) 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: 10.17188/1284625
title: Materials Data on Cr14MoO24 (SG: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