cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734157
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. There are three shorter (3.11 Å) and three longer (3.14 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg3Ti9 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with eight TiMg3Ti9 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are six shorter (2.99 Å) and three longer (3.19 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Ti bond lengths are 3.06 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are three shorter (2.78 Å) and six longer (2.99 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg9Ti3 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg3Ti9 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å. In the third Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å.
DOI: 10.17188/1734158
title: Materials Data on MnAlO3 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: 10.17188/1734160
title: Materials Data on Li5Mn2Co5O12 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: 10.17188/1734161
title: Materials Data on BaNb2Fe2(PO4)6 by Materials Project

description: BaNb2Fe2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.03 Å) Nb–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.04 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1734163
title: Materials Data on AlFeN2 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: 10.17188/1734164
title: Materials Data on ReSi4Mo by Materials Project

description: MoReSi4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mo5+ is bonded in a distorted q6 geometry to ten Si2- atoms. All Mo–Si bond lengths are 2.62 Å. Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are eight shorter (2.62 Å) and two longer (2.63 Å) Re–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent Mo5+, one Re3+, and five Si2- atoms. There are one shorter (2.61 Å) and four longer (2.62 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to one Mo5+, four equivalent Re3+, and five Si2- atoms. The Si–Si bond length is 2.63 Å.
DOI: 10.17188/1734165
title: Materials Data on LiEuS2 by Materials Project

description: LiEuS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.83 Å) Li–S bond lengths. Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with four equivalent EuS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.83 Å) Eu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Eu3+ atoms to form a mixture of edge and corner-sharing SLi2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Eu3+ atoms to form SLi4Eu2 octahedra that share corners with six equivalent SLi4Eu2 octahedra and edges with twelve SLi2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734166
title: Materials Data on Gd5(FeB3)2 by Materials Project

description: Gd5(FeB3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a linear geometry to two equivalent Fe atoms. Both Gd–Fe bond lengths are 2.73 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent B atoms. All Gd–B bond lengths are 2.67 Å. In the third Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent B atoms. All Gd–B bond lengths are 2.65 Å. Fe is bonded in a 7-coordinate geometry to one Gd and six equivalent B atoms. All Fe–B bond lengths are 2.14 Å. B is bonded in a 9-coordinate geometry to four Gd, two equivalent Fe, and three equivalent B atoms. There is two shorter (1.81 Å) and one longer (1.82 Å) B–B bond length.
DOI: 10.17188/1734167
title: Materials Data on Ce(Co5Mo)2 by Materials Project

description: Ce(MoCo5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Co atoms. Both Ce–Mo bond lengths are 3.05 Å. There are a spread of Ce–Co bond distances ranging from 2.93–3.21 Å. Mo is bonded in a 10-coordinate geometry to one Ce, one Mo, and twelve Co atoms. The Mo–Mo bond length is 2.39 Å. There are a spread of Mo–Co bond distances ranging from 2.59–2.88 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, two equivalent Mo, and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.66 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Mo, and eight Co atoms. There are four shorter (2.43 Å) and two longer (2.65 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two equivalent Ce, two equivalent Mo, and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe2Co8Mo2 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Ce, four equivalent Mo, and nine Co atoms. The Co–Co bond length is 2.37 Å.
DOI: 10.17188/1734168
title: Materials Data on Na4Sr2TiP4 by Materials Project

description: Na4Sr2TiP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.06–3.36 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.87–3.22 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.89–3.18 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent TiP4 tetrahedra, corners with eight NaP4 trigonal pyramids, and an edgeedge with one TiP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.23 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.09–3.57 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.05–3.53 Å. Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with six NaP4 trigonal pyramids and edges with three NaP4 trigonal pyramids. There are a spread of Ti–P bond distances ranging from 2.38–2.45 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ti4+ atom. In the second P3- site, P3- is bonded in a 1-coordinate geometry to four Na1+, four Sr2+, and one Ti4+ atom. In the third P3- site, P3- is bonded in a 1-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom.
DOI: 10.17188/1734169
title: Materials Data on Tm2CuSb3 by Materials Project

description: (TmSb)2CuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one copper molecule, and two TmSb clusters. In each TmSb cluster, Tm3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Tm–Sb bond length is 2.61 Å. Sb+2.33- is bonded in a single-bond geometry to one Tm3+ atom.
DOI: 10.17188/1734171
title: Materials Data on NdLuS3 by Materials Project

description: LuNdS3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form distorted LuS6 pentagonal pyramids that share corners with eight equivalent NdS6 octahedra, edges with two equivalent NdS6 octahedra, and faces with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Lu–S bond distances ranging from 2.66–2.81 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent NdS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Nd–S bond distances ranging from 2.80–2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Nd3+ atoms to form corner-sharing SNd2Lu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Nd3+ atoms.
DOI: 10.17188/1734172
title: Materials Data on MnTeO3 by Materials Project

description: MnTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are four shorter (2.23 Å) and two longer (2.33 Å) Mn–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.95 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Te4+ atom.
DOI: 10.17188/1734173
title: Materials Data on LiMn2F7 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: 10.17188/1734174
title: Materials Data on ZnB10(H13O4)2 by Materials Project

description: (BH)10Zn(H2O)6(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty boranediylradical molecules, eight water molecules, and four zinc hexahydrate molecules.
DOI: 10.5517/ccdc.csd.cc25ssd5
title: CCDC 2019817: Experimental Crystal Structure Determination

description: Related Article: Lirong Yu, Mengxing Zhang, Dandan Lou, Jiale Li, Xi Wang, Ming Bai|2021|RSC Advances|11|2377|doi:10.1039/D0RA10572D
DOI: 10.17188/1734175
title: Materials Data on KLiS by Materials Project

description: KLiS crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 43°. All K–S bond lengths are 3.33 Å. Li1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.43 Å. S2- is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Li1+ atoms.
DOI: 10.17188/1734176
title: Materials Data on ReMoC2 by Materials Project

description: MoReC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo5+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent ReC6 octahedra, edges with six equivalent MoC6 octahedra, and edges with six equivalent ReC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.19 Å. Re3+ is bonded to six equivalent C4- atoms to form ReC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent MoC6 octahedra, and edges with six equivalent ReC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Re–C bond lengths are 2.17 Å. C4- is bonded to three equivalent Mo5+ and three equivalent Re3+ atoms to form a mixture of edge and corner-sharing CRe3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734177
title: Materials Data on SnCN2 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: 10.17188/1734178
title: Materials Data on Mn4Co11Ge5 by Materials Project

description: Mn4Co11Ge5 is Heusler-like structured and crystallizes in the trigonal R-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 eight Co and three equivalent Ge atoms. All Mn–Co bond lengths are 2.48 Å. All Mn–Ge bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Ge atoms. There are one shorter (2.47 Å) and seven longer (2.48 Å) Mn–Co bond lengths. There are three shorter (2.86 Å) and three longer (2.87 Å) Mn–Ge bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. All Co–Ge bond lengths are 2.48 Å. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. All Co–Ge bond lengths are 2.48 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to one Mn, three equivalent Co, and four equivalent Ge atoms. All Co–Co bond lengths are 2.48 Å. There are one shorter (2.46 Å) and three longer (2.48 Å) Co–Ge bond lengths. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Mn, one Co, and four Ge atoms. The Co–Co bond length is 2.47 Å. All Co–Ge bond lengths are 2.48 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to eight Co and six equivalent Ge atoms. All Co–Ge bond lengths are 2.86 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to eleven Co atoms.
DOI: 10.17188/1734181
title: Materials Data on V2OF5 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: 10.17188/1734182
title: Materials Data on Na2InCuBr6 by Materials Project

description: (Na)2CuInBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuInBr6 framework. In the CuInBr6 framework, Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.62 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.73 Å. Br1- is bonded in a linear geometry to one Cu1+ and one In3+ atom.
DOI: 10.5517/ccdc.csd.cc26ygrd
title: CCDC 2054114: Experimental Crystal Structure Determination

description: Related Article: L. Cottin, S. Girard, G.S. Hanan, M. Cibian|2021|Acta Crystallogr.,Sect.E:Cryst.Commun.|77|117|doi:10.1107/S2056989021000141
DOI: 10.17188/1734183
title: Materials Data on Li6MnO6 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: 10.17188/1734184
title: Materials Data on HfCrAgS4 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: 10.17188/1734185
title: Materials Data on MgMnSiO5 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