cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740438
title: Materials Data on Li4MnCrO6 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: 10.17188/1740439
title: Materials Data on Nb3CrS6 by Materials Project

description: CrNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent CrS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Cr3+ atom.
DOI: 10.17188/1740440
title: Materials Data on ZrTi3 by Materials Project

description: ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ti atoms to form ZrTi12 cuboctahedra that share corners with six equivalent ZrTi12 cuboctahedra, corners with twelve TiZr4Ti8 cuboctahedra, edges with eighteen TiZr4Ti8 cuboctahedra, faces with eight equivalent ZrTi12 cuboctahedra, and faces with twelve TiZr4Ti8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Zr–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr and eight Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra. There are six shorter (2.92 Å) and two longer (3.15 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Zr and eight equivalent Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve equivalent TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra.
DOI: 10.17188/1740441
title: Materials Data on ReN2(OF2)4 by Materials Project

description: ReF8(NO2)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen hydroxylamine, n-hydroxy- molecules and eight ReF8 clusters. In each ReF8 cluster, Re6+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Re–F bond distances ranging from 1.95–1.99 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Re6+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Re6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.
DOI: 10.17188/1740442
title: Materials Data on SiHg2(OF3)2 by Materials Project

description: Hg2Si(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Hg2Si(OF3)2 ribbons oriented in the (1, 1, 0) direction. Hg is bonded in a distorted linear geometry to one O and one F atom. The Hg–O bond length is 2.05 Å. The Hg–F bond length is 2.14 Å. Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.67–1.81 Å. O is bonded in a water-like geometry to one Hg and one O atom. The O–O bond length is 1.48 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Hg and one Si atom.
DOI: 10.17188/1740443
title: Materials Data on KMn6P7O24 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: 10.17188/1740444
title: Materials Data on Rb2BiAuI6 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: 10.17188/1740445
title: Materials Data on Cr2P4O13 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: 10.17188/1740446
title: Materials Data on Ba2NbVO6 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: 10.17188/1740447
title: Materials Data on Li4V3OF11 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: 10.17188/1740448
title: Materials Data on EuAlGe by Materials Project

description: EuAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Eu is bonded to six equivalent Al and six Ge atoms to form a mixture of edge and face-sharing EuAl6Ge6 cuboctahedra. There are two shorter (3.31 Å) and four longer (3.32 Å) Eu–Al bond lengths. There are two shorter (3.31 Å) and four longer (3.32 Å) Eu–Ge bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Eu and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Eu and three Ge atoms. There are two shorter (3.31 Å) and four longer (3.32 Å) Al–Eu bond lengths. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Eu and three Al atoms. There are two shorter (3.31 Å) and four longer (3.32 Å) Ge–Eu bond lengths. The Ge–Al bond length is 2.48 Å. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Eu and three Al atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Al atoms. In the fourth Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Al atoms. There are two shorter (3.31 Å) and four longer (3.32 Å) Ge–Eu bond lengths. There are one shorter (2.48 Å) and two longer (2.51 Å) Ge–Al bond lengths.
DOI: 10.17188/1740449
title: Materials Data on Mg2AlO6 by Materials Project

description: Mg2AlO6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg2AlO6 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share edges with three equivalent MgO6 octahedra and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MgO6 octahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom.
DOI: 10.17188/1740450
title: Materials Data on K2Mo(I2O7)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: 10.17188/1740451
title: Materials Data on CrSiN2 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: 10.17188/1740452
title: Materials Data on Ta2Fe(ReSe4)2 by Materials Project

description: TaReFeSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReFeSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReFeSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent FeSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.57 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Fe2+ atoms to form distorted SeFe3Re3 pentagonal pyramids that share corners with three equivalent SeTa3Fe3 pentagonal pyramids and edges with nine SeFe3Re3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTa3Fe3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1740453
title: Materials Data on Na5S3ClO12 by Materials Project

description: Na5S3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Both Na–Cl bond lengths are 3.06 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with two equivalent ClNa6 octahedra and edges with two equivalent ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to six equivalent Na atoms to form ClNa6 octahedra that share corners with six equivalent ONa3S tetrahedra and faces with two equivalent ClNa6 octahedra.
DOI: 10.17188/1740454
title: Materials Data on Li4Mn(PO3)6 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: 10.17188/1740455
title: Materials Data on Li2CrSiO4 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: 10.17188/1740456
title: Materials Data on NaGdTi2O6 by Materials Project

description: NaGdTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 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 2.32–2.71 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.70 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Gd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Gd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1740457
title: Materials Data on LiB11 by Materials Project

description: LiB11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to twelve equivalent B atoms to form distorted LiB12 cuboctahedra that share corners with twelve equivalent LiB12 cuboctahedra and faces with four equivalent BB10 tetrahedra. All Li–B bond lengths are 2.49 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–2.04 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li and seven B atoms. There are four shorter (1.94 Å) and one longer (2.11 Å) B–B bond lengths. In the third B site, B is bonded to ten B atoms to form distorted BB10 tetrahedra that share faces with four equivalent LiB12 cuboctahedra.
DOI: 10.17188/1740458
title: Materials Data on CsCoF3 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: 10.17188/1740459
title: Materials Data on PtC4S2(BrO)2 by Materials Project

description: PtC5S3(OBr)2PtC2SOBr2CO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methanol molecules; two PtC2SOBr2 clusters; and two PtC5S3(OBr)2 ribbons oriented in the (1, 0, 0) direction. In each PtC2SOBr2 cluster, Pt2+ is bonded in a bent 120 degrees geometry to one S2- and one Br1- atom. The Pt–S bond length is 2.37 Å. The Pt–Br bond length is 2.75 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one S2- and one Br1- atom. The C–S bond length is 2.48 Å. The C–Br bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.25 Å. S2- is bonded in a 1-coordinate geometry to one Pt2+, two C2+, and one O2- atom. The S–O bond length is 1.38 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt2+ atom. In each PtC5S3(OBr)2 ribbon, Pt2+ is bonded in a rectangular see-saw-like geometry to two S2- and two Br1- atoms. There are one shorter (2.36 Å) and one longer (2.59 Å) Pt–S bond lengths. There are one shorter (2.67 Å) and one longer (2.72 Å) Pt–Br bond lengths. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–C bond length is 1.24 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.88 Å. In the fourth C2+ site, C2+ is bonded in a distorted linear geometry to one S2- and one O2- atom. The C–S bond length is 2.03 Å. The C–O bond length is 1.52 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Pt2+ and one C2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Pt2+, one C2+, and one O2- atom. The S–O bond length is 2.42 Å. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to two C2+ and one O2- atom. The S–O bond length is 3.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one C2+ and two S2- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pt2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1740460
title: Materials Data on ZnNi3N by Materials Project

description: ZnNNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Ni–Zn bond lengths are 2.66 Å. Both Ni–N bond lengths are 1.88 Å. Zn is bonded to twelve equivalent Ni atoms to form ZnNi12 cuboctahedra that share corners with twelve equivalent ZnNi12 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent ZnNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740461
title: Materials Data on CsV(PO3)4 by Materials Project

description: CsV(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (3.46 Å) and six longer (3.58 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.32 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. All V–O bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) V–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO12 cuboctahedra, corners with two VO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one V3+, and one P5+ atom.