cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726436
title: Materials Data on KZnI3O2 by Materials Project

description: KZnO2I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two O and seven I atoms. There are one shorter (3.35 Å) and one longer (3.43 Å) K–O bond lengths. There are a spread of K–I bond distances ranging from 3.66–4.16 Å. Zn is bonded in a trigonal planar geometry to three I atoms. There are a spread of Zn–I bond distances ranging from 2.53–2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. There are three inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the second I site, I is bonded in a distorted single-bond geometry to three equivalent K and one Zn atom. In the third I site, I is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom.
DOI: 10.17188/1726437
title: Materials Data on TlAs5PbS9 by Materials Project

description: TlPbAs5S9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.56 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.56 Å. There are five inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.34 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.34 Å. In the fourth As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.40 Å. In the fifth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.32 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As3+ atom. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms.
DOI: 10.17188/1726438
title: Materials Data on Y2Ga3Ni by Materials Project

description: Y2NiGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Y–Ni bond lengths are 2.90 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.40 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Y–Ni bond lengths are 3.17 Å. There are six shorter (2.99 Å) and three longer (3.38 Å) Y–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ni atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Y and three equivalent Ga atoms.
DOI: 10.17188/1726439
title: Materials Data on Ba3UMnS6 by Materials Project

description: Ba3UMnS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.33 Å. U4+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent MnS6 octahedra. All U–S bond lengths are 2.71 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share faces with two equivalent US6 pentagonal pyramids. All Mn–S bond lengths are 2.58 Å. S2- is bonded to four equivalent Ba2+, one U4+, and one Mn2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa4UMn octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1726440
title: Materials Data on TaCoSi by Materials Project

description: TaCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta3+ is bonded to five equivalent Si4- atoms to form distorted TaSi5 trigonal bipyramids that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with six equivalent CoSi4 tetrahedra, and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.62–2.64 Å. Co1+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.29–2.39 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ta3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1726441
title: Materials Data on Th3Re by Materials Project

description: Th3Re is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Re atoms to form distorted ThTh8Re4 cuboctahedra that share corners with four equivalent ReTh12 cuboctahedra, corners with fourteen equivalent ThTh8Re4 cuboctahedra, edges with six equivalent ReTh12 cuboctahedra, edges with twelve equivalent ThTh8Re4 cuboctahedra, faces with four equivalent ReTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Re4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.10–3.58 Å. There are two shorter (3.30 Å) and two longer (3.35 Å) Th–Re bond lengths. Re is bonded to twelve equivalent Th atoms to form ReTh12 cuboctahedra that share corners with six equivalent ReTh12 cuboctahedra, corners with twelve equivalent ThTh8Re4 cuboctahedra, edges with eighteen equivalent ThTh8Re4 cuboctahedra, faces with eight equivalent ReTh12 cuboctahedra, and faces with twelve equivalent ThTh8Re4 cuboctahedra.
DOI: 10.17188/1726442
title: Materials Data on Y3Sn by Materials Project

description: Y3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight equivalent Y and six equivalent Sn atoms. All Y–Y bond lengths are 3.33 Å. All Y–Sn bond lengths are 3.85 Å. In the second Y site, Y is bonded to four equivalent Y and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing YY4Sn4 tetrahedra. All Y–Sn bond lengths are 3.33 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Y atoms.
DOI: 10.17188/1726443
title: Materials Data on KSbAs(O2F)2 by Materials Project

description: KSbAs(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.70–3.25 Å. There are a spread of K–F bond distances ranging from 2.59–3.05 Å. Sb is bonded to three O and two F atoms to form SbO3F2 square pyramids that share corners with three equivalent AsO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.08 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Sb–F bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent SbO3F2 square pyramids. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sb, and one As atom. In the second O site, O is bonded in a 1-coordinate geometry to one K and one As atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Sb, and one As atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Sb, and one As atom. There are two inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent K and one Sb atom. In the second F site, F is bonded in a 2-coordinate geometry to two equivalent K and one Sb atom.
DOI: 10.17188/1726444
title: Materials Data on Ti5CuSb3 by Materials Project

description: Ti5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sb atoms. Both Ti–Ti bond lengths are 2.75 Å. All Ti–Sb bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing TiCu2Sb5 pentagonal bipyramids. Both Ti–Cu bond lengths are 2.60 Å. There are a spread of Ti–Sb bond distances ranging from 2.79–2.90 Å. Cu is bonded to six equivalent Ti atoms to form distorted face-sharing CuTi6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1726445
title: Materials Data on Rb3SbCl6 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: 10.17188/1726446
title: Materials Data on Y6CoNi by Materials Project

description: Y3CoY3Ni is Cementite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Y3Co sheet oriented in the (0, 0, 1) direction and one Y3Ni sheet oriented in the (0, 0, 1) direction. In the Y3Co sheet, there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted water-like geometry to two equivalent Co atoms. There are one shorter (2.72 Å) and one longer (2.82 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.61 Å) and one longer (2.76 Å) Y–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Y atoms. In the Y3Ni sheet, there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to two equivalent Ni atoms. There are one shorter (2.73 Å) and one longer (2.84 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.69 Å) and one longer (2.77 Å) Y–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Y atoms.
DOI: 10.17188/1726447
title: Materials Data on Lu(P2Rh3)2 by Materials Project

description: Lu(Rh3P2)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Lu is bonded to six equivalent Rh and six equivalent P atoms to form face-sharing LuP6Rh6 cuboctahedra. There are three shorter (3.00 Å) and three longer (3.01 Å) Lu–Rh bond lengths. All Lu–P bond lengths are 2.95 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.42–2.52 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Lu and four P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent Lu and six Rh atoms.
DOI: 10.17188/1726448
title: Materials Data on Na(CrS2)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: 10.17188/1726449
title: Materials Data on Gd3Si2BO10 by Materials Project

description: Gd3BSi2O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.59 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom.
DOI: 10.17188/1726450
title: Materials Data on PrGa3Au by Materials Project

description: PrAuGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All Pr–Au bond lengths are 3.40 Å. There are a spread of Pr–Ga bond distances ranging from 3.24–3.63 Å. Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.61 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Pr and two equivalent Au atoms. In the second Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Pr and one Au atom.
DOI: 10.17188/1726451
title: Materials Data on Li5Cr5O12 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: 10.17188/1726452
title: Materials Data on In3NF10 by Materials Project

description: (In3F10)2N2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In3F10 framework. In the In3F10 framework, there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with four InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.10 Å) and four longer (2.11 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.09–2.23 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms.
DOI: 10.17188/1726453
title: Materials Data on HoMn2 by Materials Project

description: HoMn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho and twelve Mn atoms. There are a spread of Ho–Ho bond distances ranging from 3.11–3.15 Å. There are a spread of Ho–Mn bond distances ranging from 2.98–3.01 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Ho and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHo6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.57 Å. In the second Mn site, Mn is bonded to six equivalent Ho and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHo6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.57 Å. In the third Mn site, Mn is bonded to six equivalent Ho and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHo6Mn6 cuboctahedra.
DOI: 10.17188/1726454
title: Materials Data on KCo2(MoO5)2 by Materials Project

description: KCo2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.79 Å) and two longer (3.03 Å) K–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 1.79–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1726455
title: Materials Data on BaBi2(IO)2 by Materials Project

description: BaBi2(OI)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBi2(OI)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to five I1- atoms to form BaI5 square pyramids that share corners with four equivalent BaI5 square pyramids, corners with four equivalent BiIO4 square pyramids, and edges with four equivalent BaI5 square pyramids. There are one shorter (3.12 Å) and four longer (3.47 Å) Ba–I bond lengths. There are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to four equivalent O2- and one I1- atom to form distorted BiIO4 square pyramids that share corners with four equivalent BaI5 square pyramids and corners with four equivalent BiIO4 square pyramids. All Bi–O bond lengths are 2.44 Å. The Bi–I bond length is 3.42 Å. In the second Bi2+ site, Bi2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.50 Å. O2- is bonded in a rectangular see-saw-like geometry to four Bi2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ba2+ atom. In the second I1- site, I1- is bonded to four equivalent Ba2+ and one Bi2+ atom to form a mixture of distorted edge and corner-sharing IBa4Bi square pyramids.
DOI: 10.17188/1726456
title: Materials Data on Cd(N2Cl3)2 by Materials Project

description: CdN(NCl2)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of eighteen dichloramine molecules and three CdN ribbons oriented in the (0, 0, 1) direction. In each CdN ribbon, Cd2+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Cd–N bond lengths are 1.99 Å. N1+ is bonded in a linear geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1726457
title: Materials Data on Cs3Nd(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