cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666819
title: Materials Data on B2Mo3 by Materials Project

description: Mo3B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mo–B bond lengths are 2.45 Å. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are four shorter (2.36 Å) and two longer (2.43 Å) Mo–B bond lengths. B3- is bonded in a 9-coordinate geometry to eight Mo2+ and one B3- atom. The B–B bond length is 1.92 Å.
DOI: 10.17188/1666821
title: Materials Data on InS3(NO4)3 by Materials Project

description: (In(SO4)3)2(N2)3 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three In(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each In(SO4)3 ribbon, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.17 Å) In–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.
DOI: 10.17188/1666825
title: Materials Data on W3O7F 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: 10.17188/1666827
title: Materials Data on RbVOF3 by Materials Project

description: RbVOF3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both Rb–O bond lengths are 3.04 Å. There are a spread of Rb–F bond distances ranging from 2.91–3.17 Å. V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.92–2.23 Å. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one V4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent V4+ atoms.
DOI: 10.17188/1666828
title: Materials Data on CrO 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: 10.17188/1666829
title: Materials Data on K2TmCuCl6 by Materials Project

description: K2TmCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TmCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.64 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Tm3+, and one Cu1+ atom.
DOI: 10.17188/1666830
title: Materials Data on LiCO2 by Materials Project

description: LiCO2 crystallizes in the monoclinic P2_1/c 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 1.98–2.63 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C3+ atom.
DOI: 10.17188/1666831
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.89 Å. In the second 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 2.77–3.04 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.78–3.03 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.02 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.47 Å) and two longer (2.86 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms.
DOI: 10.17188/1666832
title: Materials Data on Y2(CN2)3 by Materials Project

description: Y2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Y3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing YN6 octahedra. There are three shorter (2.35 Å) and three longer (2.40 Å) Y–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one C4+ atom.
DOI: 10.17188/1666833
title: Materials Data on Li3(VS2)4 by Materials Project

description: Li3(VS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.39 Å) and three longer (2.43 Å) Li–S bond lengths. There are three inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.32–2.46 Å. In the second V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the third V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three V+3.25+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.25+ atoms. In the third S2- site, S2- is bonded to one Li1+ and three V+3.25+ atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three V+3.25+ atoms. In the fifth S2- site, S2- is bonded to one Li1+ and three V+3.25+ atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.25+ atoms.
DOI: 10.17188/1666834
title: Materials Data on Li5Mn2CoO8 by Materials Project

description: Li3MnO4Li2MnCoO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li3MnO4 ribbon oriented in the (-2, 1, 1) direction and one Li2MnCoO4 sheet oriented in the (0, -1, 1) direction. In the Li3MnO4 ribbon, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.63 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.71 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.73 Å) Li–O bond length. Mn+4.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.59 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the Li2MnCoO4 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Li–O bond length. Mn+4.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.61 Å) Mn–O bond length. Co2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.65 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom.
DOI: 10.17188/1666835
title: Materials Data on Mn3VSn2(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: 10.17188/1666836
title: Materials Data on GdInNi4 by Materials Project

description: GdNi4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Gd–Ni bond lengths are 2.93 Å. All Gd–In bond lengths are 3.06 Å. Ni is bonded to three equivalent Gd, six equivalent Ni, and three equivalent In atoms to form a mixture of face, edge, and corner-sharing NiGd3In3Ni6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.52 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.93 Å. In is bonded in a 4-coordinate geometry to four equivalent Gd and twelve equivalent Ni atoms.
DOI: 10.17188/1666837
title: Materials Data on Li3VPCO7 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: 10.17188/1666838
title: Materials Data on HoCr2O2 by Materials Project

description: HoCr2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho is bonded in a linear geometry to two equivalent O atoms. Both Ho–O bond lengths are 2.13 Å. Cr is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.00 Å) and two longer (2.39 Å) Cr–O bond lengths. O is bonded in a distorted rectangular see-saw-like geometry to one Ho and three equivalent Cr atoms.
DOI: 10.17188/1666839
title: Materials Data on Ti11Fe17O42 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: 10.17188/1666841
title: Materials Data on Pm(Mg4Al3)4 by Materials Project

description: Pm(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pm, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Pm bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.20 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Pm, and twelve Al atoms. All Mg–Mg bond lengths are 3.17 Å. The Mg–Pm bond length is 3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Pm, and five Al atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pm bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.32 Å. Pm is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.24 Å) and six longer (3.26 Å) Pm–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Pm, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Pm, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.81 Å) Al–Al bond lengths.
DOI: 10.17188/1666842
title: Materials Data on Sm6Al43V4 by Materials Project

description: Sm6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one V, and fifteen Al atoms. The Sm–Sm bond length is 3.46 Å. The Sm–V bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.50 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.82 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.15 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.02 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one V, and seven Al atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.91 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlSm3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.
DOI: 10.17188/1666843
title: Materials Data on TlHg by Materials Project

description: Hg(Tl) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six Hg and six equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl6Hg6 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to six Hg and ten equivalent Tl atoms to form TlTl10Hg6 cuboctahedra that share corners with twelve TlTl6Hg6 cuboctahedra, edges with sixteen TlTl6Hg6 cuboctahedra, and faces with sixteen equivalent TlTl10Hg6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.45–6.91 Å.
DOI: 10.17188/1666845
title: Materials Data on Cd3Se4 by Materials Project

description: Cd3Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.57–3.54 Å. In the second Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.61–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.84 Å. In the fourth Cd2+ site, Cd2+ is bonded to four Se+1.50- atoms to form distorted corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.59–2.82 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.56–3.05 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to six Se+1.50- atoms. There are a spread of Cd–Se bond distances ranging from 2.65–3.45 Å. There are ten inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to six Cd2+ and two equivalent Se+1.50- atoms. Both Se–Se bond lengths are 2.95 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to six Cd2+ and two equivalent Se+1.50- atoms. Both Se–Se bond lengths are 2.97 Å. In the fifth Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Se+1.50- atom. In the sixth Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ and one Se+1.50- atom. In the seventh Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the eighth Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the ninth Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the tenth Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Cd2+ atoms.
DOI: 10.17188/1666846
title: Materials Data on Sn4CN4 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: 10.17188/1666847
title: Materials Data on LiCr2(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: 10.17188/1666848
title: Materials Data on LiNi3OF5 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: 10.17188/1666850
title: Materials Data on MnF3 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