cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730066
title: Materials Data on CeMg by Materials Project

description: CeMg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eighteen equivalent MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe6Mg6 cuboctahedra, faces with eight equivalent MgCe6Mg6 cuboctahedra, and faces with twelve equivalent CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ce bond lengths are 3.49 Å. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen equivalent CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, faces with eight equivalent CeCe6Mg6 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 Å.
DOI: 10.17188/1730067
title: Materials Data on AmRh3 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: 10.17188/1730068
title: Materials Data on AlAgS2 by Materials Project

description: AgAlS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.77 Å) Ag–S bond lengths. Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.47 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent Al3+ atoms.
DOI: 10.17188/1730070
title: Materials Data on Mg6CuB by Materials Project

description: Mg6CuB crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6CuB sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.57 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.39 Å. In the third Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one B atom. Both Mg–Cu bond lengths are 2.63 Å. The Mg–B bond length is 2.67 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.64 Å. Cu is bonded in a 6-coordinate geometry to six Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1730071
title: Materials Data on LiNi5(P2O7)4 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: 10.17188/1730072
title: Materials Data on Co2ClO3 by Materials Project

description: Co2O3Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.90 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted edge-sharing CoCl2O4 octahedra. All Co–O bond lengths are 1.95 Å. Both Co–Cl bond lengths are 2.47 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.50+ and one Cl1- atom. The O–Cl bond length is 2.91 Å. Cl1- is bonded in a 6-coordinate geometry to three equivalent Co+3.50+ and three equivalent O2- atoms.
DOI: 10.17188/1730073
title: Materials Data on BaDy2O4 by Materials Project

description: BaDy2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Dy–O bond distances ranging from 2.27–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form distorted edge-sharing OBa2Dy3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Dy3+ atoms.
DOI: 10.17188/1730074
title: Materials Data on Li2CoP2O7 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: 10.17188/1730075
title: Materials Data on Li2FePCO7 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: 10.6073/pasta/026e309dbf2f3efe7f9593ed425a7030
title: Jornada Basin LTER: Wireless meteorological station at NPP C-SAND site: 30-minute summary data: 2013 - ongoing

description: 30-minute summary data at NPP C-SAND met station. Average air temperature, relative humidity, wind speed, wind direction, and solar radiation are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP C-SAND site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Solar radiation is measured at 3m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1730076
title: Materials Data on Tm2RuAu by Materials Project

description: Tm2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All Tm–Ru bond lengths are 2.99 Å. All Tm–Au bond lengths are 2.99 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1730077
title: Materials Data on K3Mo2O4F5 by Materials Project

description: K3Mo2O4F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 3.00–3.36 Å. There are a spread of K–F bond distances ranging from 2.85–2.99 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are one shorter (2.89 Å) and two longer (3.13 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.82–3.07 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 3.04–3.34 Å. There are a spread of K–F bond distances ranging from 2.69–3.09 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.74 Å) and two longer (1.99 Å) Mo–O bond length. There are two shorter (2.05 Å) and one longer (2.23 Å) Mo–F bond lengths. In the second Mo5+ site, Mo5+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.72 Å) and two longer (1.99 Å) Mo–O bond length. There are two shorter (2.08 Å) and one longer (2.23 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four K1+ and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three K1+ and two Mo5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and two Mo5+ atoms.
DOI: 10.17188/1730078
title: Materials Data on Ni(ClO3)2 by Materials Project

description: Ni(O2Cl)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two Ni(O2Cl)2 clusters. In each Ni(O2Cl)2 cluster, Ni is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. All Ni–O bond lengths are 1.82 Å. Both Ni–Cl bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. Cl is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1730079
title: Materials Data on Li2CrCo3O8 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: 10.17188/1730080
title: Materials Data on Al2Tc2O5 by Materials Project

description: Tc2Al2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tc2+ sites. In the first Tc2+ site, Tc2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tc–O bond lengths are 2.21 Å. In the second Tc2+ site, Tc2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Tc–O bond lengths are 2.53 Å. Al3+ is bonded to five O2- atoms to form distorted corner-sharing AlO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (1.87 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tc2+ and two equivalent Al3+ atoms to form distorted OAl2Tc2 tetrahedra that share corners with two equivalent OAl2Tc4 octahedra, corners with ten equivalent OAl2Tc2 tetrahedra, and edges with five equivalent OAl2Tc2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second O2- site, O2- is bonded to four equivalent Tc2+ and two equivalent Al3+ atoms to form distorted OAl2Tc4 octahedra that share corners with four equivalent OAl2Tc4 octahedra, corners with eight equivalent OAl2Tc2 tetrahedra, and edges with four equivalent OAl2Tc4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1730081
title: Materials Data on Cs2CuP2O7 by Materials Project

description: Cs2CuP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with three PO4 tetrahedra, and edges with three PO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.01–3.49 Å. 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 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one PO4 tetrahedra, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1730082
title: Materials Data on CN by Materials Project

description: C(CN)2CN2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;formonitrile molecules, eight hydrogen cyanide molecules, and four methane molecules.
DOI: 10.17188/1730083
title: Materials Data on AsPd2 by Materials Project

description: Pd2As crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six equivalent Pd and four As atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Pd–Pd bond lengths. There are two shorter (2.50 Å) and two longer (2.57 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to six equivalent Pd and five As atoms. There are one shorter (2.64 Å) and four longer (2.78 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Pd atoms.
DOI: 10.17188/1730085
title: Materials Data on CrPb2 by Materials Project

description: CrPb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrPb2 sheets oriented in the (1, 0, 0) direction. Cr is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Cr–Pb bond distances ranging from 3.08–3.23 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Cr atoms to form a mixture of distorted corner and edge-sharing PbCr4 tetrahedra. In the second Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Cr atoms.
DOI: 10.17188/1730086
title: Materials Data on Li14MgSi4 by Materials Project

description: Li14MgSi4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are a spread of Li–Si bond distances ranging from 2.62–2.80 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.63 Å) and two longer (2.76 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are a spread of Li–Si bond distances ranging from 2.61–2.81 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra and corners with four equivalent MgSi4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.90 Å) Li–Si bond lengths. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent LiSi4 tetrahedra. All Mg–Si bond lengths are 2.85 Å. Si4- is bonded to eleven Li1+ and one Mg2+ atom to form a mixture of distorted edge and face-sharing SiLi11Mg cuboctahedra.
DOI: 10.17188/1730087
title: Materials Data on La2Ti3AgO9 by Materials Project

description: La2Ti3AgO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent AgO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent AgO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.79 Å. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent AgO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Ti–O bond lengths are 1.97 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent AgO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. Ag1+ is bonded to twelve O2- atoms to form AgO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, corners with six equivalent AgO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.78 Å) and six longer (2.87 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent La3+, two Ti+3.67+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+, two equivalent Ti+3.67+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1730088
title: Materials Data on TmCO4 by Materials Project

description: TmCO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tm is bonded to eight O atoms to form a mixture of distorted corner and edge-sharing TmO8 hexagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.20–2.56 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Tm and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Tm atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Tm and one C atom.
DOI: 10.17188/1730090
title: Materials Data on RbAl(MoO4)2 by Materials Project

description: RbAl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (3.03 Å) and six longer (3.28 Å) Rb–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Al–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo6+ atom.
DOI: 10.17188/1730091
title: Materials Data on Er2MgGa by Materials Project

description: MgEr2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Er atoms. All Mg–Er bond lengths are 3.14 Å. Er is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ga atoms. All Er–Ga bond lengths are 3.14 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1730092
title: Materials Data on Ca5CuN4 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: 10.17188/1730093
title: Materials Data on ZnNiPd2 by Materials Project

description: Pd2NiZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2NiZn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ni and one Zn atom. The Pd–Ni bond length is 2.33 Å. The Pd–Zn bond length is 2.47 Å. Ni is bonded in a linear geometry to two equivalent Pd atoms. Zn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1730094
title: Materials Data on NaLi2FePCO7 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