cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317596
title: Materials Data on MoPt by Materials Project

description: PtMo is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mo2+ is bonded to eight equivalent Pt2- atoms to form distorted MoPt8 hexagonal bipyramids that share corners with eighteen equivalent PtMo8Pt4 cuboctahedra, corners with eight equivalent MoPt8 hexagonal bipyramids, edges with four equivalent PtMo8Pt4 cuboctahedra, edges with twelve equivalent MoPt8 hexagonal bipyramids, faces with two equivalent PtMo8Pt4 cuboctahedra, and faces with six equivalent MoPt8 hexagonal bipyramids. There are a spread of Mo–Pt bond distances ranging from 2.77–2.85 Å. Pt2- is bonded to eight equivalent Mo2+ and four equivalent Pt2- atoms to form PtMo8Pt4 cuboctahedra that share corners with ten equivalent PtMo8Pt4 cuboctahedra, corners with eighteen equivalent MoPt8 hexagonal bipyramids, edges with six equivalent PtMo8Pt4 cuboctahedra, edges with four equivalent MoPt8 hexagonal bipyramids, faces with twelve equivalent PtMo8Pt4 cuboctahedra, and faces with two equivalent MoPt8 hexagonal bipyramids. There are two shorter (2.76 Å) and two longer (2.79 Å) Pt–Pt bond lengths.
DOI: 10.17188/1317597
title: Materials Data on MoN by Materials Project

description: MoN crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mo3+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are one shorter (2.00 Å) and three longer (2.06 Å) Mo–N bond lengths. N3- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mo3+ atoms.
DOI: 10.17188/1317598
title: Materials Data on MnSn by Materials Project

description: MnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to six equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing MnSn6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Sn bond lengths are 2.73 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1317599
title: Materials Data on MnSiNi2 by Materials Project

description: Ni2MnSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded in a 8-coordinate geometry to eight equivalent Ni1+ and six equivalent Si4- atoms. All Mn–Ni bond lengths are 2.46 Å. All Mn–Si bond lengths are 2.84 Å. Ni1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Si4- atoms. All Ni–Si bond lengths are 2.46 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Mn2+ and eight equivalent Ni1+ atoms.
DOI: 10.17188/1317600
title: Materials Data on MnP by Materials Project

description: MnP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent P2- atoms to form a mixture of corner, edge, and face-sharing MnP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Mn–P bond lengths are 2.35 Å. P2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1317601
title: Materials Data on MnN by Materials Project

description: MnN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mn3+ is bonded to four equivalent N3- atoms to form corner-sharing MnN4 tetrahedra. All Mn–N bond lengths are 1.87 Å. N3- is bonded to four equivalent Mn3+ atoms to form corner-sharing NMn4 tetrahedra.
DOI: 10.17188/1317602
title: Materials Data on MnO by Materials Project

description: MnO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. There are one shorter (2.10 Å) and three longer (2.11 Å) Mn–O bond lengths. O2- is bonded to four equivalent Mn2+ atoms to form corner-sharing OMn4 tetrahedra.
DOI: 10.17188/1317603
title: Materials Data on MnSe by Materials Project

description: MnSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.57 Å. Se2- is bonded to four equivalent Mn2+ atoms to form corner-sharing SeMn4 tetrahedra.
DOI: 10.17188/1317604
title: Materials Data on MnFe3 by Materials Project

description: MnFe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to ten Fe atoms. There are eight shorter (2.45 Å) and two longer (2.85 Å) Mn–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Mn and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Mn and twelve Fe atoms. All Fe–Fe bond lengths are 2.83 Å.
DOI: 10.17188/1317605
title: Materials Data on MnCo3 by Materials Project

description: Co3Mn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Co atoms to form MnCo12 cuboctahedra that share corners with twelve equivalent MnCo12 cuboctahedra, edges with twenty-four equivalent CoMn4Co8 cuboctahedra, faces with six equivalent MnCo12 cuboctahedra, and faces with twelve equivalent CoMn4Co8 cuboctahedra. All Mn–Co bond lengths are 2.48 Å. Co is bonded to four equivalent Mn and eight equivalent Co atoms to form CoMn4Co8 cuboctahedra that share corners with twelve equivalent CoMn4Co8 cuboctahedra, edges with eight equivalent MnCo12 cuboctahedra, edges with sixteen equivalent CoMn4Co8 cuboctahedra, faces with four equivalent MnCo12 cuboctahedra, and faces with fourteen equivalent CoMn4Co8 cuboctahedra. All Co–Co bond lengths are 2.48 Å.
DOI: 10.17188/1317606
title: Materials Data on YAg2 by Materials Project

description: Ag2Y crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.06 Å) and eight longer (3.09 Å) Y–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Y atoms.
DOI: 10.17188/1317607
title: Materials Data on Mn3Fe by Materials Project

description: Mn3Fe crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to ten Mn and two equivalent Fe atoms to form MnMn10Fe2 cuboctahedra that share corners with four equivalent MnMn10Fe2 cuboctahedra, corners with eight equivalent FeMn10Fe2 cuboctahedra, edges with four equivalent FeMn10Fe2 cuboctahedra, edges with twenty MnMn10Fe2 cuboctahedra, faces with six equivalent FeMn10Fe2 cuboctahedra, and faces with twelve MnMn10Fe2 cuboctahedra. There are eight shorter (2.52 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Fe bond lengths are 2.53 Å. In the second Mn site, Mn is bonded to eight Mn and four equivalent Fe atoms to form distorted MnMn8Fe4 cuboctahedra that share corners with twelve MnMn8Fe4 cuboctahedra, edges with eight equivalent FeMn10Fe2 cuboctahedra, edges with sixteen MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.56 Å. All Mn–Fe bond lengths are 2.50 Å. In the third Mn site, Mn is bonded to eight Mn and four equivalent Fe atoms to form distorted MnMn8Fe4 cuboctahedra that share corners with twelve MnMn8Fe4 cuboctahedra, edges with eight equivalent FeMn10Fe2 cuboctahedra, edges with sixteen MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.54 Å. All Mn–Fe bond lengths are 2.50 Å. Fe is bonded to ten Mn and two equivalent Fe atoms to form FeMn10Fe2 cuboctahedra that share corners with four equivalent FeMn10Fe2 cuboctahedra, corners with eight equivalent MnMn10Fe2 cuboctahedra, edges with four equivalent FeMn10Fe2 cuboctahedra, edges with twenty MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å.
DOI: 10.17188/1317608
title: Materials Data on WN2 by Materials Project

description: WN2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing WN6 pentagonal pyramids. All W–N bond lengths are 2.10 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent W6+ and one N3- atom. The N–N bond length is 1.42 Å.
DOI: 10.17188/1317609
title: Materials Data on Mn3Ga by Materials Project

description: Mn3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.49 Å. All Mn–Ga bond lengths are 2.49 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Ga atoms. All Mn–Ga bond lengths are 2.88 Å. Ga is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.
DOI: 10.17188/1317610
title: Materials Data on MnGaFeCo by Materials Project

description: MnFeCoGa is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Ga atoms. All Mn–Fe bond lengths are 2.48 Å. All Mn–Co bond lengths are 2.48 Å. All Mn–Ga bond lengths are 2.86 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.48 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1317611
title: Materials Data on Mn2SnRu by Materials Project

description: Mn2RuSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn, six equivalent Ru, and four equivalent Sn atoms to form distorted MnMn4Sn4Ru6 tetrahedra that share corners with eighteen MnMn4Ru4 tetrahedra and faces with sixteen MnMn4Sn4Ru6 tetrahedra. All Mn–Mn bond lengths are 2.72 Å. All Mn–Ru bond lengths are 3.14 Å. All Mn–Sn bond lengths are 2.72 Å. In the second Mn site, Mn is bonded to four equivalent Mn and four equivalent Ru atoms to form distorted MnMn4Ru4 tetrahedra that share corners with twelve equivalent MnMn4Sn4Ru6 tetrahedra, edges with twelve equivalent MnMn4Ru4 tetrahedra, and faces with four equivalent MnMn4Sn4Ru6 tetrahedra. All Mn–Ru bond lengths are 2.72 Å. Ru is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.72 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms.
DOI: 10.17188/1317612
title: Materials Data on Mn2SiNi by Materials Project

description: Mn2NiSi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, six equivalent Ni, and four equivalent Si atoms. All Mn–Mn bond lengths are 2.45 Å. All Mn–Ni bond lengths are 2.83 Å. All Mn–Si bond lengths are 2.45 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Ni, and six equivalent Si atoms. All Mn–Ni bond lengths are 2.45 Å. All Mn–Si bond lengths are 2.83 Å. Ni is bonded in a 4-coordinate geometry to ten Mn and four equivalent Si atoms. All Ni–Si bond lengths are 2.45 Å. Si is bonded in a 4-coordinate geometry to ten Mn and four equivalent Ni atoms.
DOI: 10.17188/1317613
title: Materials Data on Mn2CuSb by Materials Project

description: Mn2CuSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form distorted edge-sharing MnMn4Sb4 tetrahedra. All Mn–Mn bond lengths are 2.70 Å. All Mn–Sb bond lengths are 2.70 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Cu, and six equivalent Sb atoms. All Mn–Cu bond lengths are 2.70 Å. All Mn–Sb bond lengths are 3.11 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Cu–Sb bond lengths are 2.70 Å. Sb is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Cu atoms.
DOI: 10.17188/1317614
title: Materials Data on Mn2SiRu by Materials Project

description: Mn2RuSi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, six equivalent Ru, and four equivalent Si atoms. All Mn–Mn bond lengths are 2.51 Å. All Mn–Ru bond lengths are 2.90 Å. All Mn–Si bond lengths are 2.51 Å. In the second Mn site, Mn is bonded to four equivalent Mn and four equivalent Ru atoms to form distorted edge-sharing MnMn4Ru4 tetrahedra. All Mn–Ru bond lengths are 2.51 Å. Ru is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Si atoms. All Ru–Si bond lengths are 2.51 Å. Si is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms.
DOI: 10.17188/1317615
title: Materials Data on SiP2 by Materials Project

description: SiP2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two SiP2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P2+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.28 Å. In the second Si4- site, Si4- is bonded to four P2+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.34 Å. There are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P2+ site, P2+ is bonded in a single-bond geometry to one Si4- atom. In the third P2+ site, P2+ is bonded in a single-bond geometry to one Si4- atom. In the fourth P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.
DOI: 10.17188/1317616
title: Materials Data on MoAs by Materials Project

description: MoAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing MoAs6 pentagonal pyramids. There are a spread of Mo–As bond distances ranging from 2.55–2.69 Å. As3- is bonded in a 8-coordinate geometry to six equivalent Mo3+ and two equivalent As3- atoms. Both As–As bond lengths are 2.97 Å.
DOI: 10.17188/1317617
title: Materials Data on Ni(BMo)2 by Materials Project

description: Mo2NiB2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are four shorter (2.33 Å) and two longer (2.54 Å) Mo–B bond lengths. Ni2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Mo2+, two equivalent Ni2+, and one B3- atom. The B–B bond length is 1.84 Å.
DOI: 10.17188/1317618
title: Materials Data on NiS2 by Materials Project

description: NiS2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms.
DOI: 10.17188/1317619
title: Materials Data on TaNb2Zn2O8 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: 10.17188/1317620
title: Materials Data on Zn(WO2)2 (SG:160) 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: 10.17188/1317621
title: Materials Data on Ba2V2F11 (SG:145) 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: 10.17188/1317622
title: Materials Data on Ca(MoO2)2 (SG:160) 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: 10.17188/1317623
title: Materials Data on Ho(SbO3)2 (SG:31) 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: 10.17188/1317624
title: Materials Data on Ca(NiO2)2 (SG:160) 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: 10.17188/1317625
title: Materials Data on Mg(NiO2)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: 10.17188/1317626
title: Materials Data on LaCrTeO6 (SG:1) 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: 10.17188/1317627
title: Materials Data on CaLaTaCrO6 (SG:7) 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: 10.17188/1317628
title: Materials Data on LaCrMoO6 (SG:1) 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: 10.17188/1317629
title: Materials Data on CaCr3(P2O7)2 (SG:14) 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: 10.17188/1317630
title: Materials Data on ZnCr2(PO4)2 (SG:15) 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: 10.17188/1317631
title: Materials Data on CaCr2O4 (SG:160) 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: 10.17188/1317632
title: Materials Data on LaCrSbO6 (SG:1) 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: 10.17188/1317633
title: Materials Data on LaMnCrO6 (SG:1) 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: 10.17188/1317634
title: Materials Data on LaCrAgO6 (SG:7) 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: 10.17188/1317635
title: Materials Data on LaVCrO6 (SG:1) 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