cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311541
title: Materials Data on DyLuMg2 by Materials Project

description: Mg2LuDy is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms. All Mg–Lu bond lengths are 3.26 Å. All Mg–Dy bond lengths are 3.26 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Dy is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1311542
title: Materials Data on AlCuPd2 by Materials Project

description: Pd2CuAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Pd–Cu bond lengths are 2.62 Å. All Pd–Al bond lengths are 2.62 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1311543
title: Materials Data on EuCdAu2 by Materials Project

description: EuAu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Eu–Au bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Cd atoms. All Au–Cd bond lengths are 3.11 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1311544
title: Materials Data on BaNaScSi2O7 by Materials Project

description: NaBaScSi2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.97 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.09 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ba2+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1311545
title: Materials Data on ErTaOs2 by Materials Project

description: ErTaOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Er–Os bond lengths are 2.83 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Ta–Os bond lengths are 2.83 Å. Os is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ta atoms.
DOI: 10.17188/1311546
title: Materials Data on BaBSbS4 by Materials Project

description: BaBSbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.48 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) B–S bond length. Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.56 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SBa3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one B3+, and one Sb3+ atom.
DOI: 10.17188/1311547
title: Materials Data on BaNaP3H3(NO2)3 by Materials Project

description: NaBa(PO2NH)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. Ba2+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Ba–N bond length is 3.23 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.68 Å. Both P–O bond lengths are 1.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, two equivalent P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1311548
title: Materials Data on Ba2GdB2ClO6 by Materials Project

description: Ba2Gd(BO3)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. Both Ba–Cl bond lengths are 3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.40 Å. Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1311549
title: Materials Data on Ba(NdS2)2 by Materials Project

description: Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.42 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.39 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form edge-sharing NdS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.77–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form distorted SBa2Nd4 octahedra that share corners with four equivalent SBa2Nd3 square pyramids, edges with four equivalent SBa2Nd4 octahedra, and a faceface with one SBa2Nd3 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form distorted SBa2Nd3 square pyramids that share corners with four equivalent SBa2Nd4 octahedra, edges with four equivalent SBa2Nd3 square pyramids, and a faceface with one SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 56–62°.
DOI: 10.17188/1311550
title: Materials Data on CaB2(H7N)2 by Materials Project

description: CaB2(NH7)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaB2(NH7)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 12-coordinate geometry to two equivalent N3- and ten H+0.71+ atoms. Both Ca–N bond lengths are 2.55 Å. There are a spread of Ca–H bond distances ranging from 2.44–2.75 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1311551
title: Materials Data on Ba2YB2ClO6 by Materials Project

description: Ba2Y(BO3)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Both Ba–Cl bond lengths are 3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.01 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.40 Å. Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1311552
title: Materials Data on Bi3BrO4 by Materials Project

description: Bi3O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.52–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.
DOI: 10.17188/1311553
title: Materials Data on CaReH4ClO6 by Materials Project

description: (CaRe(H2O3)2)2Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one CaRe(H2O3)2 framework. In the CaRe(H2O3)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Re7+ atom.
DOI: 10.17188/1311554
title: Materials Data on Ba3In(BO3)3 by Materials Project

description: Ba3InB3O9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.19 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one In3+, and one B3+ atom.
DOI: 10.17188/1311555
title: Materials Data on Ca5Al2(SiN4)2 by Materials Project

description: Ca5Si2Al2N8 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.52–3.04 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.74 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, and an edgeedge with one AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.97 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Si4+ atoms to form distorted edge-sharing NCa4Si2 octahedra. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+, two equivalent Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1311557
title: Materials Data on Cd(PO3)2 by Materials Project

description: Cd(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.32 Å. 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 three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.
DOI: 10.17188/1311558
title: Materials Data on TiFe2Ge by Materials Project

description: Fe2TiGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ge atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–Ge bond lengths are 2.89 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.51 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.
DOI: 10.17188/1311559
title: Materials Data on TiMn2Ge by Materials Project

description: TiMn2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Ge atoms. All Ti–Mn bond lengths are 2.54 Å. All Ti–Ge bond lengths are 2.94 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ge atoms. All Mn–Ge bond lengths are 2.54 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Mn atoms.
DOI: 10.17188/1311560
title: Materials Data on Fe2C4Cl2O9 (SG:43) 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: 10.17188/1311561
title: Materials Data on TlW2(Cl3O)2 (SG:12) 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: 10.17188/1311562
title: Materials Data on LiY(MoO4)2 (SG: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