cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708515
title: Materials Data on RbMgNiF6 by Materials Project

description: RbMgNiF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Rb–F bond distances ranging from 3.09–3.17 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There is two shorter (1.95 Å) and four longer (2.02 Å) Mg–F bond length. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.89 Å) and two longer (1.98 Å) Ni–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Ni3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Ni3+ atom.
DOI: 10.17188/1708516
title: Materials Data on Sr2LiLaTi4O12 by Materials Project

description: LiSr2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one LiO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.77 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LiO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1708519
title: Materials Data on NbSBr by Materials Project

description: NbSBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb3+ is bonded to three equivalent S2- and three equivalent Br1- atoms to form distorted edge-sharing NbS3Br3 octahedra. All Nb–S bond lengths are 2.42 Å. All Nb–Br bond lengths are 2.84 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1708520
title: Materials Data on Mo4H14N2O17 by Materials Project

description: (HMoO4)4(NH4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight ammonium molecules; four water molecules; and one HMoO4 sheet oriented in the (1, 0, 0) direction. In the HMoO4 sheet, there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and two H1+ atoms.
DOI: 10.17188/1708521
title: Materials Data on Cs(PRu)2 by Materials Project

description: Cs(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Cs–P bond lengths are 3.75 Å. Ru+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.32 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1708522
title: Materials Data on Li4Mn3(CoO4)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: 10.17188/1708523
title: Materials Data on CrCuRhSe4 by Materials Project

description: CuCrRhSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent RhSe6 octahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Cr–Se bond lengths. Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent RhSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Rh–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and corners with six equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cr3+, two equivalent Rh4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SeCrCuRh2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Rh4+, and one Cu1+ atom.
DOI: 10.17188/1708525
title: Materials Data on LiY(MoO4)2 by Materials Project

description: LiYMo2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Li–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Y–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one Mo6+ atom.
DOI: 10.17188/1708526
title: Materials Data on Ca2RuN3 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: 10.17188/1708527
title: Materials Data on AlCuSeS by Materials Project

description: CuAl(S0.5Se0.5)2 is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra and corners with eight equivalent AlSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.44 Å. Both Cu–S bond lengths are 2.33 Å. Al3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AlSe2S2 tetrahedra that share corners with four equivalent AlSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Al–Se bond lengths are 2.41 Å. Both Al–S bond lengths are 2.30 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form SeAl2Cu2 tetrahedra that share corners with four equivalent SeAl2Cu2 tetrahedra and corners with eight equivalent SAl2Cu2 tetrahedra. S2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form SAl2Cu2 tetrahedra that share corners with four equivalent SAl2Cu2 tetrahedra and corners with eight equivalent SeAl2Cu2 tetrahedra.
DOI: 10.17188/1708528
title: Materials Data on Mn12O7F17 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: 10.17188/1708529
title: Materials Data on Li2Co2(SO4)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: 10.17188/1708530
title: Materials Data on ZrCrCuS4 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: 10.17188/1708531
title: Materials Data on Sm2AlAg3 by Materials Project

description: Sm2Ag3Al crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to nine Ag and three equivalent Al atoms. There are a spread of Sm–Ag bond distances ranging from 3.09–3.44 Å. There are one shorter (3.24 Å) and two longer (3.38 Å) Sm–Al bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to nine Ag and three equivalent Al atoms. There are a spread of Sm–Ag bond distances ranging from 3.16–3.45 Å. All Sm–Al bond lengths are 3.26 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 1-coordinate geometry to six Sm, three Ag, and one Al atom. There are two shorter (2.80 Å) and one longer (3.00 Å) Ag–Ag bond lengths. The Ag–Al bond length is 2.67 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Sm, two Ag, and two equivalent Al atoms. The Ag–Ag bond length is 2.84 Å. Both Ag–Al bond lengths are 2.65 Å. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Sm, three Ag, and one Al atom. The Ag–Al bond length is 2.83 Å. Al is bonded in a 4-coordinate geometry to six Sm and four Ag atoms.
DOI: 10.17188/1708532
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with seven equivalent CeCe5Mg7 cuboctahedra, edges with eleven MgCe3Mg9 cuboctahedra, faces with seven equivalent CeCe5Mg7 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.24 Å. There are two shorter (3.44 Å) and one longer (3.50 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with nine MgCe3Mg9 cuboctahedra, edges with nine equivalent CeCe5Mg7 cuboctahedra, faces with six equivalent CeCe5Mg7 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. There are two shorter (3.21 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.42 Å) and two longer (3.47 Å) Mg–Ce bond lengths. Ce is bonded to seven Mg and five equivalent Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with two equivalent CeCe5Mg7 cuboctahedra, edges with sixteen MgCe3Mg9 cuboctahedra, faces with seven equivalent CeCe5Mg7 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.03–3.24 Å.
DOI: 10.17188/1708533
title: Materials Data on TeI7 by Materials Project

description: TeI5(I)2 crystallizes in the tetragonal P4/nmm space group. The structure is one-dimensional and consists of two I ribbons oriented in the (0, 0, 1) direction and two TeI5 ribbons oriented in the (0, 0, 1) direction. In each I ribbon, I is bonded in a distorted linear geometry to two equivalent I atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) I–I bond lengths. In each TeI5 ribbon, Te is bonded to six I atoms to form corner-sharing TeI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Te–I bond distances ranging from 2.95–3.00 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Te atom. In the second I site, I is bonded in a linear geometry to two equivalent Te atoms.
DOI: 10.17188/1708534
title: Materials Data on ErNiSn2 by Materials Project

description: ErNiSn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Er–Ni bond distances ranging from 3.27–3.50 Å. There are a spread of Er–Sn bond distances ranging from 3.10–3.18 Å. In the second Er site, Er is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.06 Å) and one longer (3.50 Å) Er–Ni bond lengths. There are a spread of Er–Sn bond distances ranging from 3.13–3.53 Å. In the third Er site, Er is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.11 Å) and two longer (3.25 Å) Er–Ni bond lengths. There are a spread of Er–Sn bond distances ranging from 3.11–3.57 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.80 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.67 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Er, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er and three Ni atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Er and two Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Er and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Er, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Er and one Ni atom.
DOI: 10.17188/1708535
title: Materials Data on PPbO3 by Materials Project

description: PbPO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.26 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.72 Å. In the third 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 2.56–3.07 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom.
DOI: 10.17188/1708536
title: Materials Data on Ca3Sc2N4 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: 10.17188/1708537
title: Materials Data on SmFe12 by Materials Project

description: SmFe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twenty Fe atoms. There are twelve shorter (3.05 Å) and eight longer (3.23 Å) Sm–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.57–2.79 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to one Sm and thirteen Fe atoms. There are one shorter (2.40 Å) and four longer (2.89 Å) Fe–Fe bond lengths.
DOI: 10.17188/1708538
title: Materials Data on W2OF8 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: 10.17188/1708539
title: Materials Data on PrMn4(CuO4)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