cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736988
title: Materials Data on MgGa by Materials Project

description: MgGa is alpha-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.87–3.01 Å. Ga is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1736989
title: Materials Data on CrIr3 by Materials Project

description: Ir3Cr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Ir atoms to form distorted CrIr6 cuboctahedra that share corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, and edges with six equivalent IrIr12 cuboctahedra. All Cr–Ir bond lengths are 2.60 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form a mixture of distorted corner and edge-sharing IrCr3Ir3 cuboctahedra. All Ir–Ir bond lengths are 2.80 Å. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with six equivalent CrIr6 cuboctahedra, corners with eighteen IrCr3Ir3 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, edges with eighteen IrCr3Ir3 cuboctahedra, and faces with six equivalent IrIr12 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the third Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form distorted IrCr3Ir3 cuboctahedra that share corners with fourteen IrCr3Ir3 cuboctahedra, edges with twenty IrCr3Ir3 cuboctahedra, and faces with two equivalent IrIr16 cuboctahedra. All Ir–Cr bond lengths are 2.60 Å. All Ir–Ir bond lengths are 2.80 Å. In the fourth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with six equivalent CrIr6 cuboctahedra, corners with twenty-two IrCr3Ir3 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, edges with twenty-six IrCr3Ir3 cuboctahedra, and faces with twenty IrCr3Ir3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.71–5.41 Å. In the fifth Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form distorted IrCr3Ir3 cuboctahedra that share corners with fourteen IrCr3Ir3 cuboctahedra, edges with twenty IrCr3Ir3 cuboctahedra, and faces with two equivalent IrIr16 cuboctahedra. All Ir–Cr bond lengths are 2.60 Å.
DOI: 10.17188/1736990
title: Materials Data on PbCNO6 by Materials Project

description: PbCNO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbCNO6 sheet oriented in the (0, 0, 1) direction. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.92 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one C3+ 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 distorted single-bond geometry to one Pb4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one N5+ atom.
DOI: 10.17188/1736991
title: Materials Data on CaH4Ir(OF3)2 by Materials Project

description: CaIrH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.59 Å. There are a spread of Ca–F bond distances ranging from 2.31–2.45 Å. Ir4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ir–F bond distances ranging from 1.95–2.00 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 0.98 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 0.99 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom.
DOI: 10.17188/1736992
title: Materials Data on Cs2GaAuF6 by Materials Project

description: Cs2AuGaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.21 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.57 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Au1+, and one Ga3+ atom.
DOI: 10.17188/1736993
title: Materials Data on Pa2BiTe by Materials Project

description: Pa2BiTe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to four equivalent Bi and four equivalent Te atoms. All Pa–Bi bond lengths are 3.26 Å. All Pa–Te bond lengths are 3.26 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Pa atoms. Te is bonded in a body-centered cubic geometry to eight equivalent Pa atoms.
DOI: 10.17188/1736994
title: Materials Data on Y2C3O11 by Materials Project

description: Y2C3O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.51 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.36 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Y and one C atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Y and one C atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom.
DOI: 10.17188/1736995
title: Materials Data on Rb2Ca5N4 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: 10.17188/1736996
title: Materials Data on NdGa6 by Materials Project

description: NdGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Nd is bonded to twelve Ga atoms to form a mixture of face and edge-sharing NdGa12 cuboctahedra. There are four shorter (3.15 Å) and eight longer (3.28 Å) Nd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.48 Å) and four longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and three Ga atoms. The Ga–Ga bond length is 2.51 Å.
DOI: 10.17188/1736997
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: 10.17188/1736999
title: Materials Data on Co(HO)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: 10.17188/1737000
title: Materials Data on Y2(CuO2)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: 10.17188/1737001
title: Materials Data on Na5Ni2P(CO4)4 by Materials Project

description: Na5Ni2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with five NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom.
DOI: 10.17188/1737003
title: Materials Data on CoO2 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: 10.17188/1737004
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.10 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.99 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.97 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.91 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.60 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and five Si atoms.
DOI: 10.17188/1737005
title: Materials Data on Hf2BeZn by Materials Project

description: BeHf2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeHf2Zn ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Hf atoms. Both Be–Hf bond lengths are 2.52 Å. Hf is bonded in a linear geometry to one Be and one Zn atom. The Hf–Zn bond length is 2.80 Å. Zn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1737006
title: Materials Data on UC2 by Materials Project

description: UC2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. U6+ is bonded to six equivalent C3- atoms to form UC6 octahedra that share corners with twelve equivalent UC6 octahedra and corners with six equivalent CU3C tetrahedra. The corner-sharing octahedral tilt angles are 72°. All U–C bond lengths are 2.36 Å. C3- is bonded to three equivalent U6+ and one C3- atom to form CU3C tetrahedra that share corners with three equivalent UC6 octahedra and corners with fifteen equivalent CU3C tetrahedra. The corner-sharing octahedral tilt angles are 69°. The C–C bond length is 1.43 Å.
DOI: 10.17188/1737007
title: Materials Data on Dy(AlC)3 by Materials Project

description: Dy(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent C4- atoms to form DyC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent DyC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Dy–C bond lengths are 2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent DyC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent DyC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.10 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.98 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Dy3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.
DOI: 10.17188/1737008
title: Materials Data on Rb2TlAsBr6 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: 10.17188/1737009
title: Materials Data on Eu2Ge by Materials Project

description: Eu2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.16–3.69 Å. In the second Eu site, Eu is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing EuGe4 tetrahedra. There are a spread of Eu–Ge bond distances ranging from 3.07–3.14 Å. Ge is bonded in a 9-coordinate geometry to nine Eu atoms.
DOI: 10.17188/1737010
title: Materials Data on LiFe(WO4)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: 10.17188/1737011
title: Materials Data on V6O5F19 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: 10.17188/1737012
title: Materials Data on SrCl3 by Materials Project

description: SrCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Cl atoms to form a mixture of corner and face-sharing SrCl12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.36 Å) Sr–Cl bond lengths. Cl is bonded in a see-saw-like geometry to four equivalent Sr atoms.
DOI: 10.17188/1737013
title: Materials Data on Pm2TlAg by Materials Project

description: Pm2AgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Tl atoms. All Pm–Ag bond lengths are 3.31 Å. All Pm–Tl bond lengths are 3.31 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1737014
title: Materials Data on Er7IrI12 by Materials Project

description: Er7IrI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted corner and edge-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Er–Ir bond length is 2.66 Å. There are a spread of Er–I bond distances ranging from 3.10–3.40 Å. In the second Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.02 Å. Ir is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Er atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Er atoms.
DOI: 10.17188/1737016
title: Materials Data on Na5NiCO5 by Materials Project

description: Na5NiCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the third Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ni1+ atom to form corner-sharing ONa5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom.
DOI: 10.17188/1737017
title: Materials Data on CaLaCrWO6 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