cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700081
title: Materials Data on NaLi2Mo2P3O14 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: 10.17188/1700082
title: Materials Data on Li3FePCO7 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: 10.17188/1700083
title: Materials Data on Li3V3P8O29 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: 10.17188/1700084
title: Materials Data on Tm2MoO6 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: 10.17188/1700085
title: Materials Data on Zn2PN3 by Materials Project

description: Zn2PN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent PN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.02–2.14 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zn2+ and one P5+ atom to form distorted corner-sharing NZn3P tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent P5+ atoms to form corner-sharing NZn2P2 tetrahedra.
DOI: 10.17188/1700086
title: Materials Data on Ni(PO3)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: 10.17188/1700087
title: Materials Data on V2NiH24(N4O5)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: 10.17188/1700088
title: Materials Data on CsMnH4Cl3O2 by Materials Project

description: CsMnH4O2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.77 Å. Mn2+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing MnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Mn–O bond lengths are 2.23 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Mn–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mn2+ atom.
DOI: 10.17188/1700089
title: Materials Data on ZrGePt by Materials Project

description: ZrPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Ge atoms. There are a spread of Zr–Pt bond distances ranging from 3.04–3.20 Å. There are a spread of Zr–Ge bond distances ranging from 2.80–2.91 Å. Pt is bonded in a 12-coordinate geometry to six equivalent Zr, two equivalent Pt, and four equivalent Ge atoms. Both Pt–Pt bond lengths are 2.97 Å. There are three shorter (2.56 Å) and one longer (2.67 Å) Pt–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Pt atoms.
DOI: 10.17188/1700090
title: Materials Data on Li2MnV4FeO12 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: 10.17188/1700091
title: Materials Data on NaMoPO6 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: 10.17188/1700092
title: Materials Data on U2Se2O by Materials Project

description: U2Se2O crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one U2Se2O cluster. U3+ is bonded in a distorted linear geometry to one Se2- and one O2- atom. The U–Se bond length is 2.75 Å. The U–O bond length is 2.06 Å. Se2- is bonded in a single-bond geometry to one U3+ atom. O2- is bonded in a linear geometry to two equivalent U3+ atoms.
DOI: 10.17188/1700093
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.74 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1700095
title: Materials Data on NdBi3(Ru2O7)2 by Materials Project

description: NdBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.26 Å) and six longer (2.57 Å) Nd–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent Bi3+ atoms to form corner-sharing ONdBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1700097
title: Materials Data on Li6PClO5 by Materials Project

description: Li6PO5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. Both Li–Cl bond lengths are 2.95 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent ClLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent ClLi12 cuboctahedra. Cl1- is bonded to twelve equivalent Li1+ atoms to form ClLi12 cuboctahedra that share corners with twelve equivalent ClLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.
DOI: 10.17188/1700098
title: Materials Data on Al2Co3GeO8 by Materials Project

description: Co3Al2GeO8 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is two shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.08 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.83 Å) and two longer (1.87 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+, two equivalent Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Co2+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Al3+ atom.
DOI: 10.17188/1700099
title: Materials Data on Li4Ti3Mn2Co3O16 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: 10.17188/1700100
title: Materials Data on LiThHg2 by Materials Project

description: LiThHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.17 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Th–Hg bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Th atoms.
DOI: 10.17188/1700103
title: Materials Data on Yb2CdPd3 by Materials Project

description: Yb2Pd3Cd is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.89 Å) and six longer (2.93 Å) Yb–Pd bond lengths. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.83–3.09 Å. In the third Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.95 Å) and six longer (2.96 Å) Yb–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Yb and four equivalent Cd atoms. There are one shorter (2.86 Å) and three longer (2.96 Å) Pd–Cd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Yb and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. Cd is bonded in a distorted body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1700104
title: Materials Data on PbCl2O7 by Materials Project

description: PbO7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four PbO7Cl2 clusters. Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.47 Å) and two longer (2.71 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one Cl atom. The O–Cl bond length is 1.55 Å. In the fourth O site, O is bonded in a single-bond geometry to one Pb atom. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1700105
title: Materials Data on Ca2TaInO6 by Materials Project

description: Ca2TaInO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.18 Å) and four longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one In3+ atom to form distorted corner-sharing OCa2TaIn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom.
DOI: 10.17188/1700106
title: Materials Data on Li4TiNi3O8 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: 10.17188/1700107
title: Materials Data on Rb2InBiCl6 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: 10.17188/1700108
title: Materials Data on HgNCl by Materials Project

description: HgNCl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent N1- and four equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing HgN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 21°. Both Hg–N bond lengths are 3.02 Å. There are two shorter (2.85 Å) and two longer (2.93 Å) Hg–Cl bond lengths. N1- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one N1- atom. The N–N bond length is 1.12 Å. Cl1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms.
DOI: 10.17188/1700110
title: Materials Data on ThNb4O12 by Materials Project

description: ThNb4O12 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Th4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Th–O bond distances ranging from 2.29–2.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Th4+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Th4+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1700111
title: Materials Data on Li3Co2(SiO4)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: 10.17188/1700112
title: Materials Data on Sr5(TiN3)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: 10.17188/1700113
title: Materials Data on Yb2Te(Mo3O23)2 by Materials Project

description: Yb2Te(Mo3O19)2(O2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Yb2Te(Mo3O19)2 sheet oriented in the (1, 0, 0) direction. In the Yb2Te(Mo3O19)2 sheet, Yb is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.62 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.31 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–2.14 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo, one Te, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two Mo and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.