cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754125
title: Materials Data on PuPa3 by Materials Project

description: PuPa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Pa atoms to form PuPa12 cuboctahedra that share corners with four equivalent PuPa12 cuboctahedra, corners with eight equivalent PaPu4Pa8 cuboctahedra, edges with eight equivalent PuPa12 cuboctahedra, edges with sixteen equivalent PaPu4Pa8 cuboctahedra, faces with four equivalent PuPa12 cuboctahedra, and faces with fourteen PaPu4Pa8 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.22 Å) Pu–Pa bond lengths. There are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Pu and eight Pa atoms to form PaPu4Pa8 cuboctahedra that share corners with twelve equivalent PaPu4Pa8 cuboctahedra, edges with eight equivalent PuPa12 cuboctahedra, edges with sixteen PaPu4Pa8 cuboctahedra, faces with four equivalent PuPa12 cuboctahedra, and faces with fourteen PaPu4Pa8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.22 Å) Pa–Pa bond lengths. In the second Pa site, Pa is bonded to four equivalent Pu and eight equivalent Pa atoms to form PaPu4Pa8 cuboctahedra that share corners with four equivalent PaPu4Pa8 cuboctahedra, corners with eight equivalent PuPa12 cuboctahedra, edges with twenty-four PaPu4Pa8 cuboctahedra, faces with six equivalent PuPa12 cuboctahedra, and faces with twelve PaPu4Pa8 cuboctahedra.
DOI: 10.17188/1754126
title: Materials Data on Nb5B6 by Materials Project

description: Nb5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.50 Å) Nb–B bond lengths. In the second Nb+2.40+ site, Nb+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.38–2.60 Å. In the third Nb+2.40+ site, Nb+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.42–2.59 Å. There are three inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.88 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to six Nb+2.40+ and three B2- atoms. The B–B bond length is 1.82 Å.
DOI: 10.17188/1754127
title: Materials Data on Na by Materials Project

description: Na is alpha structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to sixteen Na atoms. There are twelve shorter (4.03 Å) and four longer (4.11 Å) Na–Na bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to ten Na atoms. There are three shorter (3.67 Å) and six longer (3.97 Å) Na–Na bond lengths. In the third Na site, Na is bonded in a 11-coordinate geometry to eleven Na atoms. There are a spread of Na–Na bond distances ranging from 3.38–3.83 Å. In the fourth Na site, Na is bonded to twelve Na atoms to form a mixture of distorted face, edge, and corner-sharing NaNa12 cuboctahedra. There are two shorter (3.79 Å) and four longer (3.94 Å) Na–Na bond lengths.
DOI: 10.17188/1754128
title: Materials Data on Ca3NdMn2O8 by Materials Project

description: Ca3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.25–2.74 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Mn+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms to form distorted OCa2Nd2Mn2 octahedra that share corners with ten OCa2Nd2Mn2 octahedra, edges with two equivalent OCa2Nd2Mn2 octahedra, and faces with eight OCaNd4Mn octahedra. The corner-sharing octahedra tilt angles range from 7–56°. In the third O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Mn+3.50+ atom to form distorted OCaNd4Mn octahedra that share corners with seventeen OCaNd4Mn octahedra, edges with four equivalent OCaNd4Mn octahedra, and faces with four equivalent OCa2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Ca2+ and one Mn+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Nd3+, and one Mn+3.50+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Mn+3.50+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OCaNd4Mn octahedra, edges with four equivalent OCa5Mn octahedra, and faces with four equivalent OCa2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1754129
title: Materials Data on NaPr(CO3)2 by Materials Project

description: NaPr(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.53–2.67 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom.
DOI: 10.17188/1754130
title: Materials Data on Cr(FeO2)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: 10.17188/1754131
title: Materials Data on Ce3Pm by Materials Project

description: PmCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Ce atoms to form PmCe12 cuboctahedra that share corners with twelve equivalent PmCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Pm4 cuboctahedra, faces with six equivalent PmCe12 cuboctahedra, and faces with twelve equivalent CeCe8Pm4 cuboctahedra. All Pm–Ce bond lengths are 3.42 Å. Ce is bonded to four equivalent Pm and eight equivalent Ce atoms to form CeCe8Pm4 cuboctahedra that share corners with twelve equivalent CeCe8Pm4 cuboctahedra, edges with eight equivalent PmCe12 cuboctahedra, edges with sixteen equivalent CeCe8Pm4 cuboctahedra, faces with four equivalent PmCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Pm4 cuboctahedra. All Ce–Ce bond lengths are 3.42 Å.
DOI: 10.17188/1754132
title: Materials Data on K8La(PSe4)4 by Materials Project

description: K8La(PSe4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.63 Å. In the second K1+ site, K1+ is bonded to eight Se+1.94- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, an edgeedge with one LaSe8 hexagonal bipyramid, and edges with four equivalent PSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.45–3.94 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.72 Å. La3+ is bonded to eight Se+1.94- atoms to form distorted LaSe8 hexagonal bipyramids that share edges with two equivalent KSe8 hexagonal bipyramids and edges with four equivalent PSe4 tetrahedra. All La–Se bond lengths are 3.17 Å. P5+ is bonded to four Se+1.94- atoms to form PSe4 tetrahedra that share an edgeedge with one LaSe8 hexagonal bipyramid and edges with two equivalent KSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. There are four inequivalent Se+1.94- sites. In the first Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se+1.94- site, Se+1.94- is bonded in a 6-coordinate geometry to five K1+ and one P5+ atom. In the third Se+1.94- site, Se+1.94- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one P5+ atom.
DOI: 10.17188/1754133
title: Materials Data on Li9Ni15O28 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: 10.17632/25kvm644vd.1
title: Data for: Combining zircon texture, REE patterns and U-Pb-Hf isotopes to decipher the formation process of orbicular rocks : A case study from Huangling orbicular granodiorite, Yangtze craton, China

description: data
DOI: 10.17188/1754134
title: Materials Data on InSb3F18 by Materials Project

description: InSb3F18 crystallizes in the trigonal P-3c1 space group. The structure is one-dimensional and consists of one InSb3F18 ribbon oriented in the (0, 0, 1) direction. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All In–F bond lengths are 2.13 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sb–F bond distances ranging from 1.87–2.06 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one In3+ and one Sb5+ atom.
DOI: 10.17188/1754135
title: Materials Data on Zr3Si2 by Materials Project

description: Zr3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.83 Å. Si4- is bonded in a 9-coordinate geometry to eight Zr+2.67+ and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1754136
title: Materials Data on GdCo5P3 by Materials Project

description: GdCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to six P3- atoms to form distorted GdP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent GdP6 pentagonal pyramids. There are a spread of Gd–P bond distances ranging from 2.80–2.87 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.59 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent GdP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent GdP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.30–2.32 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent GdP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent GdP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.33 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent GdP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent GdP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.29 Å) Co–P bond lengths. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent GdP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one GdP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.23 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Gd3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Gd3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Gd3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1754138
title: Materials Data on KHgH2I3O by Materials Project

description: KHgH2OI3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and five I1- atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) K–O bond lengths. There are a spread of K–I bond distances ranging from 3.72–3.89 Å. Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.78–2.94 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1754139
title: Materials Data on Cs2YInF6 by Materials Project

description: Cs2YInF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent YF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.46 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.20 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.68 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one In1+ atom.
DOI: 10.17188/1754140
title: Materials Data on LiFeF3 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: 10.17188/1754141
title: Materials Data on SmEuRh2 by Materials Project

description: EuSmRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Eu–Rh bond lengths are 3.04 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sm–Rh bond lengths are 3.04 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Sm atoms.
DOI: 10.17188/1754142
title: Materials Data on Cs2TePO10 by Materials Project

description: Cs2PTeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.68 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.44 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the fourth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs and one Te atom.
DOI: 10.17188/1754143
title: Materials Data on IN by Materials Project

description: IN1 is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. N1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All N–I bond lengths are 2.77 Å. I1- is bonded in a body-centered cubic geometry to eight equivalent N1+ atoms.
DOI: 10.17188/1754144
title: Materials Data on Yb5Mg by Materials Project

description: MgYb5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with eighteen equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve equivalent YbYb10Mg2 cuboctahedra, faces with two equivalent MgYb12 cuboctahedra, and faces with eighteen YbYb9Mg3 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.73 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with nine equivalent MgYb12 cuboctahedra, corners with nine equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb9Mg3 cuboctahedra, faces with three equivalent MgYb12 cuboctahedra, and faces with seventeen YbYb9Mg3 cuboctahedra. There are three shorter (3.73 Å) and six longer (3.76 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen equivalent YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb9Mg3 cuboctahedra. There are two shorter (3.62 Å) and four longer (3.79 Å) Yb–Yb bond lengths.
DOI: 10.17188/1754145
title: Materials Data on FeN3Cl5 by Materials Project

description: FeCl4ClN3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four ClN3 clusters. In each ClN3 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.50 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.45 Å. Cl1- is bonded in a trigonal planar geometry to three N1+ atoms.
DOI: 10.34740/kaggle/dsv/1907627
title: BART Ridership
DOI: 10.17188/1754146
title: Materials Data on Na(WO3)10 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