cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680858
title: Materials Data on Li4FeCo9O20 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: 10.17188/1680859
title: Materials Data on Ce3HfSb5 by Materials Project

description: Ce3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.21–3.34 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.97 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbCe5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å.
DOI: 10.17188/1680860
title: Materials Data on HoCdIn by Materials Project

description: HoCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.22 Å) and three longer (3.42 Å) Ho–Cd bond lengths. There are three shorter (3.23 Å) and three longer (3.64 Å) Ho–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.84 Å. The Cd–In bond length is 3.13 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.91 Å.
DOI: 10.17188/1680863
title: Materials Data on Te3H9Br13O4 by Materials Project

description: H9O4Te3Br13 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen tetrahydrate molecule and one Te3Br13 cluster. In the Te3Br13 cluster, there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.13 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.10 Å. In the third Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.56–3.05 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1680864
title: Materials Data on P2W3O13 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: 10.17188/1680865
title: Materials Data on LiPbN 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: 10.17188/1680866
title: Materials Data on Sb(WO3)5 by Materials Project

description: Sb(WO3)5 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are three inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–43°. There are a spread of W–O bond distances ranging from 1.91–2.11 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the third W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of W–O bond distances ranging from 1.85–2.09 Å. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.75 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+5.40+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.40+ and one Sb3+ atom.
DOI: 10.17188/1680867
title: Materials Data on Li2MnOF3 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: 10.17188/1680868
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are four shorter (2.05 Å) and two longer (2.17 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are four shorter (1.97 Å) and two longer (2.17 Å) Mn–O bond lengths. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1680869
title: Materials Data on ThHg3 by Materials Project

description: ThHg3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to six equivalent Hg atoms. All Th–Hg bond lengths are 3.32 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Hg atoms. All Hg–Hg bond lengths are 3.14 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent Th and three equivalent Hg atoms.
DOI: 10.17188/1680870
title: Materials Data on YbTl(MoO4)2 by Materials Project

description: YbTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.34 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one Mo6+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+, one Mo6+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1680871
title: Materials Data on Li5FeO4 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: 10.17188/1680873
title: Materials Data on Ta2Ni by Materials Project

description: Ta2Ni crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with eighteen equivalent NiTa9Ni3 cuboctahedra, edges with eighteen TaTa6Ni6 cuboctahedra, faces with six equivalent NiTa9Ni3 cuboctahedra, and faces with fourteen TaTa6Ni6 cuboctahedra. All Ta–Ta bond lengths are 2.89 Å. All Ta–Ni bond lengths are 2.83 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are four shorter (2.78 Å) and two longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. All Ta–Ni bond lengths are 2.84 Å. Ni is bonded to nine Ta and three equivalent Ni atoms to form distorted NiTa9Ni3 cuboctahedra that share corners with nine equivalent TaTa6Ni6 cuboctahedra, corners with nine equivalent NiTa9Ni3 cuboctahedra, edges with six equivalent NiTa9Ni3 cuboctahedra, edges with twelve TaTa8Ni4 cuboctahedra, faces with five equivalent NiTa9Ni3 cuboctahedra, and faces with fifteen TaTa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.83 Å.
DOI: 10.17188/1680874
title: Materials Data on Dy5(Sn3Rh)6 by Materials Project

description: Dy5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Rh6Sn17 framework. In the Dy5Rh6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Dy–Rh bond lengths are 3.56 Å. All Dy–Sn bond lengths are 3.47 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Rh and ten Sn atoms. All Dy–Rh bond lengths are 3.05 Å. There are a spread of Dy–Sn bond distances ranging from 2.91–3.41 Å. Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.82 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Rh atoms.
DOI: 10.17188/1680875
title: Materials Data on MgMoRu2 by Materials Project

description: MgMoRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgMoRu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ru atoms. Both Mg–Ru bond lengths are 2.75 Å. Mo is bonded in a linear geometry to two equivalent Ru atoms. Both Mo–Ru bond lengths are 2.10 Å. Ru is bonded in a linear geometry to one Mg and one Mo atom.
DOI: 10.17188/1680876
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.42 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1680877
title: Materials Data on Na2(WO3)3 by Materials Project

description: Na2(WO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine equivalent NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.78 Å. There are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.95 Å) and three longer (2.00 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and two W+5.33+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.33+ atoms.
DOI: 10.17188/1680879
title: Materials Data on Ba2Fe2ClF7 by Materials Project

description: Ba2Fe2ClF7 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 three equivalent Cl1- and six F1- atoms. There are two shorter (3.36 Å) and one longer (3.46 Å) Ba–Cl bond lengths. There are two shorter (2.69 Å) and four longer (2.72 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.81–3.21 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. The Fe–Cl bond length is 2.61 Å. There are four shorter (2.06 Å) and one longer (2.13 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. The Fe–Cl bond length is 2.60 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.11 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Fe2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom.
DOI: 10.17188/1680880
title: Materials Data on LiLa4MnO8 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: 10.17188/1680881
title: Materials Data on Sr5(PtN3)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: 10.17188/1680882
title: Materials Data on RbNa2Fe3P4ClO14 by Materials Project

description: RbNa2Fe3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.16–3.61 Å. Both Rb–Cl bond lengths are 3.48 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share a cornercorner with one FeClO5 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 2.10–2.20 Å. The Fe–Cl bond length is 2.87 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.98 Å) and two longer (2.34 Å) Fe–O bond lengths. There are one shorter (2.52 Å) and one longer (2.74 Å) Fe–Cl 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 corners with three equivalent FeClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and four Fe2+ atoms.
DOI: 10.5281/zenodo.4485365
title: The complete genome sequence and comparative genomic analyses of four phages (NJ-P3, NB-P21, NC-P34 and NN-P42)

description: We downloaded and reanalyzed the raw data of four phages genomes (NJ-P3, NB-P21, NC-P34, NN-P42). This is the reassembled whole genomes and comparative genomic analyses of four phages.