cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710003
title: Materials Data on Mn(AlS2)2 by Materials Project

description: MnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.39 Å. Al3+ is bonded to six equivalent S2- atoms to form AlS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent AlS6 octahedra. All Al–S bond lengths are 2.44 Å. S2- is bonded to one Mn2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SMnAl3 trigonal pyramids.
DOI: 10.5281/zenodo.4486528
title: Artic_ONT_training_dataset

description: this dataset containing: -some raw fast5 files -basecalled fastq files -the sequencing summary
DOI: 10.17188/1710004
title: Materials Data on SmNiBi by Materials Project

description: SmNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Bi atoms. All Sm–Ni bond lengths are 2.84 Å. All Sm–Bi bond lengths are 3.28 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.84 Å. Bi is bonded in a distorted q6 geometry to six equivalent Sm and four equivalent Ni atoms.
DOI: 10.5281/zenodo.4486527
title: Artic_ONT_training_dataset

description: this dataset containing: -some raw fast5 files -basecalled fastq files -the sequencing summary
DOI: 10.17188/1710005
title: Materials Data on RbCu2(SeO5)2 by Materials Project

description: RbCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.55 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, two equivalent Cu, and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Cu, and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.
DOI: 10.17188/1710008
title: Materials Data on Nd3(GeRh)2 by Materials Project

description: Nd3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Nd–Rh bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.06–3.37 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Nd–Rh bond distances ranging from 2.94–3.23 Å. There are a spread of Nd–Ge bond distances ranging from 3.09–3.42 Å. Rh is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.56–2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd and two equivalent Rh atoms. In the second Ge site, Ge is bonded to eight Nd and four equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing GeNd8Rh4 cuboctahedra.
DOI: 10.17188/1710010
title: Materials Data on MgH6(NCl)2 by Materials Project

description: Mg(NH3)2Cl2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Mg(NH3)2Cl2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing MgN2Cl4 octahedra. Both Mg–N bond lengths are 2.18 Å. There are two shorter (2.57 Å) and two longer (2.59 Å) Mg–Cl bond lengths. N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1710011
title: Materials Data on HfAu3 by Materials Project

description: HfAu3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Hf is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing HfAu12 cuboctahedra. There are a spread of Hf–Au bond distances ranging from 2.89–3.05 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four equivalent Hf atoms. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four equivalent Hf atoms.
DOI: 10.17188/1710012
title: Materials Data on CrB4 by Materials Project

description: CrB4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cr6+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.05–2.25 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to three equivalent Cr6+ and five B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–2.14 Å. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to three equivalent Cr6+ and four equivalent B+1.50- atoms.
DOI: 10.17188/1710013
title: Materials Data on KHo2Cu3Se5 by Materials Project

description: KHo2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.48 Å. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ho–Se bond distances ranging from 2.78–2.92 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent HoSe6 octahedra. There are two shorter (2.44 Å) and two longer (2.64 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Cu–Se bond distances ranging from 2.47–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to one K1+, three equivalent Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeKHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1710015
title: Materials Data on K2RbTiF6 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: 10.17188/1710016
title: Materials Data on ZnSi3 by Materials Project

description: ZnSi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded to twelve Si atoms to form ZnSi12 cuboctahedra that share corners with four equivalent ZnSi12 cuboctahedra, edges with eight equivalent ZnSi12 cuboctahedra, edges with sixteen equivalent SiZn4Si8 cuboctahedra, faces with four equivalent ZnSi12 cuboctahedra, and faces with eight equivalent SiZn4Si8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.84 Å) Zn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Zn and eight Si atoms to form distorted SiZn4Si8 cuboctahedra that share corners with twelve equivalent SiZn4Si8 cuboctahedra, edges with eight equivalent ZnSi12 cuboctahedra, edges with eight equivalent SiZn4Si8 cuboctahedra, faces with four equivalent ZnSi12 cuboctahedra, and faces with ten equivalent SiZn4Si8 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.84 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted square co-planar geometry to four equivalent Zn and eight equivalent Si atoms.
DOI: 10.17188/1710019
title: Materials Data on Li4VFe(WO6)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: 10.17188/1710020
title: Materials Data on Eu2CoTe2(SO7)2 by Materials Project

description: Eu2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent EuO8 hexagonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.42–2.70 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent EuO8 hexagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.94–2.14 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.95 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent EuO8 hexagonal bipyramids, a cornercorner with one CoO6 octahedra, and an edgeedge with one EuO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Eu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+, one Co2+, and one Te4+ atom.
DOI: 10.17188/1710021
title: Materials Data on Li3P2WO8 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: 10.17188/1710024
title: Materials Data on NaFe2(MoO4)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: 10.17188/1710027
title: Materials Data on CoH21C2N6Cl2O5 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: 10.17188/1710028
title: Materials Data on V9Cr3B8 by Materials Project

description: V9Cr3B8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) V–B bond lengths. In the third V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the fourth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.27 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.29 Å) and two longer (2.31 Å) V–B bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1710029
title: Materials Data on Ti2AsP by Materials Project

description: Ti2AsP is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent As3- and three equivalent P3- atoms to form a mixture of corner, edge, and face-sharing TiAs3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. All Ti–As bond lengths are 2.54 Å. All Ti–P bond lengths are 2.56 Å. As3- is bonded to six equivalent Ti3+ atoms to form AsTi6 octahedra that share corners with six equivalent PTi6 pentagonal pyramids, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. P3- is bonded to six equivalent Ti3+ atoms to form distorted PTi6 pentagonal pyramids that share corners with six equivalent AsTi6 octahedra, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1710030
title: Materials Data on EuHg2Pb by Materials Project

description: EuHg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Hg and six equivalent Pb atoms. All Eu–Hg bond lengths are 3.31 Å. All Eu–Pb bond lengths are 3.82 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pb atoms. All Hg–Pb bond lengths are 3.31 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Eu and eight equivalent Hg atoms.
DOI: 10.17188/1710031
title: Materials Data on Tb7RhI12 by Materials Project

description: Tb7RhI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.05 Å. In the second Tb site, Tb is bonded to one Rh and five I atoms to form distorted TbRhI5 octahedra that share corners with three equivalent TbRhI5 octahedra and edges with six TbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Tb–Rh bond length is 2.70 Å. There are a spread of Tb–I bond distances ranging from 3.11–3.42 Å. Rh is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.
DOI: 10.17188/1710032
title: Materials Data on BaMn2O8 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: 10.17188/1710033
title: Materials Data on In2Se2O7 by Materials Project

description: In2Se2O7 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of In–O bond distances ranging from 2.11–2.33 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of In–O bond distances ranging from 2.12–2.46 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three In3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.
DOI: 10.17188/1710034
title: Materials Data on Eu3Sc2(FeO4)3 by Materials Project

description: Eu3Sc2Fe3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.52 Å) Eu–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 54°. All Fe–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one Sc3+, and one Fe3+ atom.
DOI: 10.17188/1710035
title: Materials Data on MnSeO3 by Materials Project

description: MnSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 2.14–2.48 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 2.13–2.41 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Se4+ atom.
DOI: 10.17188/1710036
title: Materials Data on Li6V3P8O29 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: 10.17188/1710037
title: Materials Data on Na3GaF6 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