cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709672
title: Materials Data on Pr3Sc2(FeO4)3 by Materials Project

description: Pr3Sc2(FeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.57 Å) Pr–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Sc–O bond lengths are 2.13 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–O bond lengths are 1.91 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Sc3+, and one Fe3+ atom.
DOI: 10.17188/1709673
title: Materials Data on YbLuIn2 by Materials Project

description: LuYbIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.26 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Yb–In bond lengths are 3.26 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Yb atoms.
DOI: 10.17188/1709674
title: Materials Data on Na2Cl by Materials Project

description: Na2Cl crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of four Na2Cl ribbons oriented in the (1, 0, 0) direction. Na is bonded in an L-shaped geometry to two equivalent Cl atoms. Both Na–Cl bond lengths are 2.76 Å. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Na atoms.
DOI: 10.17188/1709675
title: Materials Data on Co(ClO3)2 by Materials Project

description: Co(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Co(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Co is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All Co–O bond lengths are 1.94 Å. Both Co–Cl bond lengths are 2.24 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Co and one O atom. Cl is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1709676
title: Materials Data on LaSiRh by Materials Project

description: LaRhSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Rh and four equivalent Si atoms. There are three shorter (3.17 Å) and one longer (3.22 Å) La–Rh bond lengths. There are one shorter (3.28 Å) and three longer (3.31 Å) La–Si bond lengths. Rh is bonded in a 3-coordinate geometry to four equivalent La and three equivalent Si atoms. All Rh–Si bond lengths are 2.34 Å. Si is bonded in a 3-coordinate geometry to four equivalent La and three equivalent Rh atoms.
DOI: 10.17188/1709677
title: Materials Data on Fe4O7F 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: 10.17188/1709678
title: Materials Data on Ho2(Al3Ir)3 by Materials Project

description: Ho2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ho–Al bond distances ranging from 3.04–3.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.56 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms.
DOI: 10.17188/1709679
title: Materials Data on Li4Co3P4(H3O4)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: 10.17188/1709680
title: Materials Data on RbCr(SO4)2 by Materials Project

description: RbCr(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (3.06 Å) and six longer (3.44 Å) Rb–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Cr–O bond lengths are 2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Cr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1709681
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to ten equivalent Sn atoms to form a mixture of distorted edge and face-sharing MgSn10 cuboctahedra. There are four shorter (3.28 Å) and six longer (3.32 Å) Mg–Sn bond lengths. Sn is bonded to five equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg5 cuboctahedra.
DOI: 10.17188/1709682
title: Materials Data on ZrTiW4 by Materials Project

description: ZrTiW4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent W atoms. All Zr–Ti bond lengths are 3.28 Å. All Zr–W bond lengths are 3.14 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent W atoms. All Ti–W bond lengths are 3.14 Å. W is bonded to three equivalent Zr, three equivalent Ti, and six equivalent W atoms to form a mixture of face, edge, and corner-sharing WZr3Ti3W6 cuboctahedra. All W–W bond lengths are 2.68 Å.
DOI: 10.17188/1709683
title: Materials Data on YHoRh2 by Materials Project

description: HoYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ho–Rh bond lengths are 2.95 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.95 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Y atoms.
DOI: 10.17188/1709684
title: Materials Data on NpCO4 by Materials Project

description: NpCO4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Np4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.88–2.58 Å. C4+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Np4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Np4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Np4+ and one C4+ atom.
DOI: 10.17188/1709685
title: Materials Data on Lu5(TeAu)2 by Materials Project

description: Lu5(AuTe)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four Au and two equivalent Te atoms to form LuTe2Au4 octahedra that share corners with four equivalent LuTe2Au4 octahedra, corners with twelve equivalent LuTe3Au3 pentagonal pyramids, and faces with eight equivalent LuTe3Au3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (3.04 Å) and two longer (3.05 Å) Lu–Au bond lengths. Both Lu–Te bond lengths are 3.18 Å. In the second Lu site, Lu is bonded to three Au and three Te atoms to form distorted LuTe3Au3 pentagonal pyramids that share corners with three equivalent LuTe2Au4 octahedra, corners with ten equivalent LuTe3Au3 pentagonal pyramids, edges with seven equivalent LuTe3Au3 pentagonal pyramids, faces with two equivalent LuTe2Au4 octahedra, and faces with two equivalent LuTe3Au3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Lu–Au bond distances ranging from 2.92–3.00 Å. There are a spread of Lu–Te bond distances ranging from 3.14–3.23 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. There are a spread of Au–Lu bond distances ranging from 2.92–3.00 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. The Te–Lu bond length is 3.18 Å. In the third Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. The Te–Lu bond length is 3.18 Å.
DOI: 10.17188/1709686
title: Materials Data on ZrMnO3 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: 10.17188/1709687
title: Materials Data on Hf2Os by Materials Project

description: Hf2Os crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Os atoms. All Hf–Os bond lengths are 2.72 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Os atoms. There are two shorter (2.82 Å) and two longer (3.15 Å) Hf–Os bond lengths. Os is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1709688
title: Materials Data on FeP4O13 by Materials Project

description: FeP4O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two FeP4O13 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.
DOI: 10.17188/1709689
title: Materials Data on V2Zn3O11 by Materials Project

description: V2Zn3O11 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V is bonded to four O atoms to form VO4 tetrahedra that share corners with six equivalent ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.75 Å) and one longer (1.79 Å) V–O bond length. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Zn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Zn and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Zn atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. In the fourth O site, O is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1709690
title: Materials Data on TaTi3 by Materials Project

description: Ti3Ta is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ta atoms. All Ti–Ti bond lengths are 2.83 Å. All Ti–Ta bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Ta atoms. All Ti–Ta bond lengths are 3.27 Å. Ta is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
DOI: 10.17188/1709691
title: Materials Data on CsK2AlI6 by Materials Project

description: (K)2CsAlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsAlI6 framework. In the CsAlI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent AlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.58 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.77 Å. I1- is bonded in a linear geometry to one Cs1+ and one Al3+ atom.
DOI: 10.17188/1709692
title: Materials Data on ThGaNi by Materials Project

description: ThNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.92 Å) and one longer (2.94 Å) Th–Ni bond lengths. There are two shorter (3.16 Å) and four longer (3.26 Å) Th–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Th and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.62 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.75 Å. Ga is bonded to six equivalent Th, four Ni, and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTh6Ga2Ni4 cuboctahedra. Both Ga–Ga bond lengths are 2.89 Å.
DOI: 10.17188/1709693
title: Materials Data on BaSrPb6 by Materials Project

description: BaSrPb6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with six equivalent BaPb12 cuboctahedra, corners with six SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with three equivalent SrPb12 cuboctahedra. There are nine shorter (3.64 Å) and three longer (3.65 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with three equivalent SrPb12 cuboctahedra, corners with nine BaPb12 cuboctahedra, and faces with six SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.65 Å. In the third Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with nine BaPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.67 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, a faceface with one SrPb12 cuboctahedra, and faces with six BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent SrPb12 cuboctahedra, and faces with four BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.64 Å) Sr–Pb bond lengths. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to three Ba and one Sr atom. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to two Ba and two equivalent Sr atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fourth Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fifth Pb site, Pb is bonded in a 4-coordinate geometry to three Ba and one Sr atom. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ba and two Sr atoms.
DOI: 10.17188/1709694
title: Materials Data on KLuBeF6 by Materials Project

description: KBeLuF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.24 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) Be–F bond length. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Lu3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Lu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Lu3+ atom.
DOI: 10.17188/1709695
title: Materials Data on GeAsAu by Materials Project

description: AuGeAs crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Au1- is bonded in a rectangular see-saw-like geometry to two equivalent Ge4+ and two equivalent As3- atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Au–Ge bond lengths. Both Au–As bond lengths are 2.56 Å. Ge4+ is bonded in a trigonal non-coplanar geometry to two equivalent Au1- and one As3- atom. The Ge–As bond length is 2.50 Å. As3- is bonded to two equivalent Au1-, one Ge4+, and one As3- atom to form distorted corner-sharing AsGeAsAu2 tetrahedra. The As–As bond length is 2.49 Å.
DOI: 10.5281/zenodo.4488229
title: PARE-Seq Spring 2021 Supplemental Data

description: This repository hosts the soil, water, and wastewater fasta files for the PARE-Seq bioinformatics short course data.
DOI: 10.17188/1709696
title: Materials Data on LiLa4CoO8 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: 10.5281/zenodo.4488228
title: PARE-Seq Spring 2021 Supplemental Data

description: This repository hosts the soil, water, and wastewater fasta files for the PARE-Seq bioinformatics short course data.
DOI: 10.17188/1709697
title: Materials Data on NaCo2H3(SeO5)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