cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13341935.v1
title: PS I (Chapter II, Evans Dissertation)

description: This is drone product set I from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy Reservoir in Dover, NH, USA. The imagery was collected on August 14, 2019 using a DJI Phantom 3 Professional drone. Note that the elevation values are only reliable for examining relative topography across the site. The built-in drone GPS was used for georeferencing during SfM processing, and the EXIF data provided inaccurate altitude measurements. The XY locations are more reliable based on checks against alignment with base maps in ArcGIS. The drone PS' relative accuracy was deemed acceptable for the purposes in Chapter II. Automated drone flight paths were used to collect nadir and angled aerial images with sufficient image overlap for SfM processing in Agisoft PhotoScan Professional. The PhotoScan-generated report includes additional details on the SfM processing workflow and on the drone products.<br>Please see Alexandra's dissertation (University of New Hampshire) for more information on the drone products and project.<br>These materials were made using resources from an NSF EPSCoR funded project “RII Track-2 FEC: Strengthening the scientific basis for decision-making about dams: Multi-scale, coupled-systems research on ecological, social, and economic trade-offs” (a.k.a. "Future of Dams"). Support for this project is provided by the National Science Foundation’s Research Infrastructure Improvement NSF #IIA-1539071. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.
DOI: 10.17188/1740587
title: Materials Data on Li2FeSiO4 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: 10.17188/1740588
title: Materials Data on H4Pt by Materials Project

description: PtH4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pt2- is bonded to six H+0.50+ atoms to form corner-sharing PtH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.67 Å) and four longer (1.68 Å) Pt–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Pt2- atom. In the second H+0.50+ site, H+0.50+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1740590
title: Materials Data on Sr4CaSi3 by Materials Project

description: Sr4CaSi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.40 Å. Ca is bonded in a square co-planar geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.21 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr, two equivalent Ca, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.
DOI: 10.17188/1740593
title: Materials Data on Pr3Sc by Materials Project

description: Pr3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Sc atoms to form distorted PrPr8Sc4 cuboctahedra that share corners with four equivalent ScPr12 cuboctahedra, corners with fourteen equivalent PrPr8Sc4 cuboctahedra, edges with six equivalent ScPr12 cuboctahedra, edges with twelve equivalent PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Sc4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.54–3.71 Å. There are two shorter (3.58 Å) and two longer (3.62 Å) Pr–Sc bond lengths. Sc is bonded to twelve equivalent Pr atoms to form ScPr12 cuboctahedra that share corners with six equivalent ScPr12 cuboctahedra, corners with twelve equivalent PrPr8Sc4 cuboctahedra, edges with eighteen equivalent PrPr8Sc4 cuboctahedra, faces with eight equivalent ScPr12 cuboctahedra, and faces with twelve equivalent PrPr8Sc4 cuboctahedra.
DOI: 10.17188/1740594
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1740595
title: Materials Data on YbYZn2 by Materials Project

description: YbYZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.11 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Y–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Y atoms.
DOI: 10.17188/1740596
title: Materials Data on K2Zr by Materials Project

description: K2Zr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six equivalent K and five equivalent Zr atoms to form a mixture of face and corner-sharing KK6Zr5 trigonal bipyramids. There are four shorter (4.26 Å) and two longer (4.32 Å) K–K bond lengths. There are a spread of K–Zr bond distances ranging from 3.79–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight K and six equivalent Zr atoms. Both K–K bond lengths are 3.93 Å. There are four shorter (4.26 Å) and two longer (4.31 Å) K–Zr bond lengths. Zr is bonded in a 5-coordinate geometry to eleven K atoms.
DOI: 10.17188/1740597
title: Materials Data on TaCo by Materials Project

description: CoTa is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and nine equivalent Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–2.92 Å. There are three shorter (2.81 Å) and six longer (3.03 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.77 Å) and three longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.63–3.03 Å. In the third Ta site, Ta is bonded in a 8-coordinate geometry to two Ta and six equivalent Co atoms. The Ta–Ta bond length is 2.67 Å. All Ta–Co bond lengths are 2.65 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to two Ta and six equivalent Co atoms. All Ta–Co bond lengths are 2.66 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to six Co atoms. There are three shorter (2.68 Å) and three longer (2.79 Å) Ta–Co bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Co atoms. There are three shorter (2.68 Å) and three longer (2.74 Å) Ta–Co bond lengths. In the seventh Ta site, Ta is bonded to six equivalent Ta and six equivalent Co atoms to form distorted TaTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa8Co4 cuboctahedra, edges with six equivalent TaTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa8Co4 cuboctahedra. All Ta–Co bond lengths are 2.55 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to seven Ta and five Co atoms to form distorted CoTa7Co5 cuboctahedra that share corners with fifteen CoTa7Co5 cuboctahedra, edges with five CoTa7Co5 cuboctahedra, and faces with thirteen CoTa6Co6 cuboctahedra. There are three shorter (2.43 Å) and two longer (2.49 Å) Co–Co bond lengths. In the second Co site, Co is bonded to eight Ta and four equivalent Co atoms to form distorted CoTa8Co4 cuboctahedra that share corners with two equivalent TaTa6Co6 cuboctahedra, corners with thirteen CoTa7Co5 cuboctahedra, edges with five CoTa7Co5 cuboctahedra, faces with three equivalent TaTa6Co6 cuboctahedra, and faces with ten equivalent CoTa8Co4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.52 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa7Co5 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa7Co5 cuboctahedra.
DOI: 10.17188/1740598
title: Materials Data on LiMn2F5 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: 10.17188/1740599
title: Materials Data on W(SO4)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: 10.17188/1740600
title: Materials Data on LiMnVP2(HO5)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: 10.17188/1740601
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the second 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 2.80–3.14 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.18 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.06 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.51 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.58 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.62 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1740602
title: Materials Data on Mg5(SiN3)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: 10.17188/1740603
title: Materials Data on Th(N4O9)2 by Materials Project

description: Th(NO3)6N2 is Brookite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two nitric acid;thorium molecules.
DOI: 10.17188/1740604
title: Materials Data on Sr2TaMnO6 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: 10.17188/1740605
title: Materials Data on Ti4Pb2O9F2 by Materials Project

description: Ti4Pb2O9F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.77–2.11 Å. The Ti–F bond length is 2.37 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Pb2+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent F1- atoms. Both Pb–O bond lengths are 2.52 Å. There are one shorter (2.44 Å) and two longer (2.59 Å) Pb–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. F1- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1740606
title: Materials Data on NaLi2NiPCO7 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: 10.17188/1740607
title: Materials Data on NaCd3 by Materials Project

description: NaCd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Cd atoms to form NaCd12 cuboctahedra that share corners with four equivalent NaCd12 cuboctahedra, corners with twenty-four CdNa4Cd4 cuboctahedra, edges with eight equivalent NaCd12 cuboctahedra, edges with eight equivalent CdNa4Cd4 cuboctahedra, faces with four equivalent NaCd12 cuboctahedra, and faces with six equivalent CdNa4Cd8 cuboctahedra. There are eight shorter (3.22 Å) and four longer (3.25 Å) Na–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Na and four equivalent Cd atoms to form distorted CdNa4Cd4 cuboctahedra that share corners with eight equivalent NaCd12 cuboctahedra, corners with sixteen CdNa4Cd4 cuboctahedra, edges with four equivalent NaCd12 cuboctahedra, edges with sixteen CdNa4Cd4 cuboctahedra, and faces with six equivalent CdNa4Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to four equivalent Na and eight equivalent Cd atoms to form distorted CdNa4Cd8 cuboctahedra that share corners with eight equivalent NaCd12 cuboctahedra, corners with twenty CdNa4Cd4 cuboctahedra, edges with sixteen CdNa4Cd4 cuboctahedra, faces with four equivalent CdNa4Cd8 cuboctahedra, and faces with six equivalent NaCd12 cuboctahedra.
DOI: 10.17188/1740608
title: Materials Data on LiAl(CN2)2 by Materials Project

description: LiAl(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent AlN6 octahedra. There are a spread of Li–N bond distances ranging from 2.28–2.34 Å. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share edges with two equivalent AlN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of Al–N bond distances ranging from 2.00–2.05 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded to one Li1+, two equivalent Al3+, and one C4+ atom to form a mixture of distorted corner and edge-sharing NLiAl2C trigonal pyramids.
DOI: 10.17188/1740609
title: Materials Data on Ta3Tl2Cl9 by Materials Project

description: Ta3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.60 Å) Ta–Cl bond lengths. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Tl is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.28 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to one Ta and three equivalent Tl atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Tl atoms.
DOI: 10.17188/1740611
title: Materials Data on K3Rh by Materials Project

description: K3Rh is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Rh atoms to form distorted KK4Rh4 tetrahedra that share corners with eight equivalent KK8Rh4 cuboctahedra, corners with eight equivalent KK4Rh4 tetrahedra, edges with four equivalent KK8Rh4 cuboctahedra, edges with twelve equivalent KK4Rh4 tetrahedra, and faces with six equivalent KK4Rh4 tetrahedra. All K–K bond lengths are 3.57 Å. All K–Rh bond lengths are 3.57 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Rh atoms to form KK8Rh4 cuboctahedra that share corners with four equivalent KK8Rh4 cuboctahedra, corners with sixteen equivalent KK4Rh4 tetrahedra, edges with eight equivalent KK8Rh4 cuboctahedra, edges with eight equivalent KK4Rh4 tetrahedra, and faces with four equivalent KK8Rh4 cuboctahedra. All K–Rh bond lengths are 4.04 Å. Rh is bonded in a distorted body-centered cubic geometry to twelve K atoms.
DOI: 10.17188/1740612
title: Materials Data on LiNi4(PO4)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: 10.17188/1740613
title: Materials Data on CaAl(OF2)2 by Materials Project

description: CaAl(OF2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.29–2.66 Å. Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.73–1.85 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.46 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Al atom. In the third F site, F is bonded in a 2-coordinate geometry to two equivalent Ca and one Al atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom.
DOI: 10.17188/1740614
title: Materials Data on Nb6GaGe by Materials Project

description: Nb6GaGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Ge bond lengths are 2.89 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share edges with six equivalent GeNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.
DOI: 10.17188/1740615
title: Materials Data on Li2V2P2O11 by Materials Project

description: Li2V2P2O11 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.78 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one V5+ atom.
DOI: 10.17188/1740616
title: Materials Data on TiFeO4 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