cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716481
title: Materials Data on Ba(SO4)5 by Materials Project

description: Ba(SO4)5 is Iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Ba(SO4)5 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1716482
title: Materials Data on Be3S by Materials Project

description: Be3S crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Be3S sheets oriented in the (0, 0, 1) direction. Be is bonded in a distorted linear geometry to two equivalent S atoms. Both Be–S bond lengths are 2.22 Å. S is bonded in a hexagonal planar geometry to six equivalent Be atoms.
DOI: 10.17188/1716484
title: Materials Data on Dy3GeO8 by Materials Project

description: Dy3GeO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.46 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.40 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Dy and one Ge atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the third O site, O is bonded to three Dy and one Ge atom to form a mixture of edge and corner-sharing ODy3Ge tetrahedra. In the fourth O site, O is bonded to three Dy and one Ge atom to form a mixture of edge and corner-sharing ODy3Ge tetrahedra. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms.
DOI: 10.17188/1716486
title: Materials Data on LiCdMoO5 by Materials Project

description: LiMoCdO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.80–1.94 Å. Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–2.02 Å. Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.15–2.40 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mo, and one Cd atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li and two equivalent Cd atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Li and two equivalent Cd atoms.
DOI: 10.17188/1716487
title: Materials Data on CaVBiO5 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: 10.17188/1716488
title: Materials Data on Li2Cr(CO3)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: 10.17188/1716489
title: Materials Data on EuCo2SiGe by Materials Project

description: EuCo2GeSi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight equivalent Co, four equivalent Ge, and four equivalent Si atoms. There are four shorter (3.19 Å) and four longer (3.28 Å) Eu–Co bond lengths. All Eu–Ge bond lengths are 3.11 Å. All Eu–Si bond lengths are 3.13 Å. Co is bonded in a 4-coordinate geometry to four equivalent Eu, two equivalent Ge, and two equivalent Si atoms. Both Co–Ge bond lengths are 2.35 Å. Both Co–Si bond lengths are 2.27 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Si atom. The Ge–Si bond length is 2.73 Å. Si is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom.
DOI: 10.17188/1716490
title: Materials Data on ZrNb2ZnO8 by Materials Project

description: ZnZrNb2O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zn–O bond distances ranging from 2.05–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+, one Nb5+, and one Zn2+ atom.
DOI: 10.17188/1716492
title: Materials Data on CaPBrO8 by Materials Project

description: CaPO8Br crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two CaPO8 sheets oriented in the (1, 0, 0) direction. In each CaPO8 sheet, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1716493
title: Materials Data on CeZr2O6 by Materials Project

description: CeZr2O6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.34 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCeZr3 tetrahedra.
DOI: 10.17188/1716494
title: Materials Data on LiNiPO4 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: 10.17188/1716495
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1716496
title: Materials Data on YbPH5CO7 by Materials Project

description: YbCPH5O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.83 Å. C2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Yb2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Yb2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Yb2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms.
DOI: 10.17188/1716497
title: Materials Data on Cs2RbGaI6 by Materials Project

description: Cs2RbGaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.48 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.50 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.82 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Ga3+ atom.
DOI: 10.17188/1716498
title: Materials Data on Ni4(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1716499
title: Materials Data on Li4Mn2Ni3Sb3O16 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: 10.17188/1716500
title: Materials Data on K2LiTmCl6 by Materials Project

description: K2LiTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent TmCl6 octahedra. All K–Cl bond lengths are 3.65 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.57 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Tm3+ atom.
DOI: 10.17188/1716501
title: Materials Data on Li2MgSn by Materials Project

description: Li2MgSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Li–Mg bond lengths are 2.94 Å. In the second Li site, Li is bonded to four equivalent Sn atoms to form distorted corner-sharing LiSn4 tetrahedra. All Li–Sn bond lengths are 2.94 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Mg–Sn bond lengths are 2.94 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1716502
title: Materials Data on Li2AlNiO4 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: 10.17188/1716503
title: Materials Data on Li2Co(SiO3)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: 10.17188/1716504
title: Materials Data on YbRu2 by Materials Project

description: YbRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Yb–Ru bond distances ranging from 3.07–3.15 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Yb and six equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuYb6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.71 Å. In the second Ru site, Ru is bonded to six equivalent Yb and six Ru atoms to form a mixture of corner, edge, and face-sharing RuYb6Ru6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.69 Å) Ru–Ru bond lengths.
DOI: 10.17188/1716841
title: Materials Data on In4Bi3Pb by Materials Project

description: In4PbBi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. In is bonded in a 5-coordinate geometry to three equivalent In and five Bi atoms. There are one shorter (3.32 Å) and two longer (3.45 Å) In–In bond lengths. There are a spread of In–Bi bond distances ranging from 3.34–3.42 Å. Pb is bonded to six Bi atoms to form corner-sharing PbBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are four shorter (3.28 Å) and two longer (3.43 Å) Pb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to eight equivalent In and two equivalent Pb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent In, two equivalent Pb, and one Bi atom. The Bi–Bi bond length is 3.30 Å.
DOI: 10.17188/1716842
title: Materials Data on Ba2ReNiO6 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: 10.17188/1716843
title: Materials Data on MnCO3 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: 10.17188/1716844
title: Materials Data on NdGaCo4 by Materials Project

description: NdCo4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Ga atoms. There are three shorter (2.97 Å) and twelve longer (3.22 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 2.97 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nd, six equivalent Co, and three equivalent Ga atoms to form distorted CoNd3Ga3Co6 cuboctahedra that share corners with nine equivalent GaNd3Co9 cuboctahedra, corners with twelve equivalent CoNd4Ga2Co6 cuboctahedra, edges with six equivalent CoNd3Ga3Co6 cuboctahedra, faces with three equivalent GaNd3Co9 cuboctahedra, and faces with twenty CoNd3Ga3Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–Ga bond lengths are 2.97 Å. In the second Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Ga atoms to form CoNd4Ga2Co6 cuboctahedra that share corners with four equivalent GaNd3Co9 cuboctahedra, corners with twenty CoNd3Ga3Co6 cuboctahedra, edges with ten equivalent CoNd4Ga2Co6 cuboctahedra, faces with six equivalent GaNd3Co9 cuboctahedra, and faces with sixteen CoNd3Ga3Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å. Ga is bonded to three equivalent Nd and nine Co atoms to form distorted GaNd3Co9 cuboctahedra that share corners with twenty-one CoNd3Ga3Co6 cuboctahedra, edges with six equivalent GaNd3Co9 cuboctahedra, faces with two equivalent GaNd3Co9 cuboctahedra, and faces with twenty-one CoNd3Ga3Co6 cuboctahedra.
DOI: 10.17188/1716845
title: Materials Data on Mg2Nb2CoO8 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: 10.17188/1716846
title: Materials Data on NaSrGaF6 by Materials Project

description: NaSrGaF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.43 Å. Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.75 Å. Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Ga3+ atom.