cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199836
title: Materials Data on MgH2SeO5 by Materials Project

description: MgH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.66 Å) and two longer (1.68 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mg2+ and two equivalent H1+ atoms.
DOI: 10.17188/1199837
title: Materials Data on ZnH2SeO5 by Materials Project

description: ZnH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.05–2.24 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1199838
title: Materials Data on NdP2H9O10 by Materials Project

description: NdP2H9O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.51 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H+0.78+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.78+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H+0.78+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom.
DOI: 10.17188/1199839
title: Materials Data on NiH12C2(SN3)2 by Materials Project

description: NiC2H12(N3S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiC2H12(N3S)2 clusters. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–N bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a linear geometry to one Ni2+ and one C4+ atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.5066/p913qdd5
title: Mud logs from the Oxnard Oil Field, Ventura County, California

description: The U.S. Geological Survey (USGS) in cooperation with the California State Water Resources Control Board (SWRCB) compiled and digitized mud logs from oil and gas wells in the Oxnard Oil Field area. Scanned copies of the mud logs were downloaded from the California Geologic Energy Management Division (CalGEM) online data and were digitized. Thirteen available mud logs associated with the Pliocene Tar Sand pool code (Vaca Tar Sand) were digitized. Mud-logging technology (mud logs) allows for identification and relative concentration measurement in parts per million by volume (ppmv) of light hydrocarbon gases (methane through pentane) occurring in drilling mud returned to the surface throughout the drilling process as well as estimates of percent oil in mud log cuttings (oil shows). The data provided here are apparent concentrations of hydrocarbon gas (methane, ethane, propane, butane, and pentane) and percent oil shows with depth. Apparent concentrations do not equal actual concentrations or presence of the compound at a given depth. Apparent concentrations reflect a digitized position on a mud log and positive values may not indicate presence of the compound; these values are reported as "mud log RAW.csv" values in this data release (see process step 1 and 2 for further description). Estimates of apparent concentration compared to other depths should be estimated by calculating the deviation with depth from the baseline or minimum value. In the larger work, the reported apparent concentrations represent a relative apparent concentration calculated from the raw digitized data for each mud log and each respective gas component (methane, ethane, propane, butane, and pentane); these value are reported as "mud log PROCESSED.csv" (see process step 3 for further description). A baseline concentration was estimated for each processed mud log and represents the minimum apparent relative gas concentration considered for evaluating the presence of the gas components (see process step 4 for further details). Values above baseline or minimum at a single discrete depth should be regarded with caution. Apparent concentration values should not be compared between sites, as minimum or baseline values result from differences in the digitizing process between sites. These data were analyzed in an accompanying manuscript as part of the SWRCB oil and gas Regional Monitoring Program and the USGS California Oil, Gas, and Groundwater (COGG) program to assess regional groundwater quality overlying and adjacent to the Oxnard Oil Field.
DOI: 10.17188/1199840
title: Materials Data on HS7N by Materials Project

description: NHS7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four heptathiazocane molecules. N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two equivalent S+0.86- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. There are four inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) S–S bond lengths. In the second S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. The S–S bond length is 2.06 Å. In the third S+0.86- site, S+0.86- is bonded in a bent 120 degrees geometry to two equivalent S+0.86- atoms. In the fourth S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to one N5+ and one S+0.86- atom.
DOI: 10.17188/1199841
title: Materials Data on K3H(SeO4)2 by Materials Project

description: K3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.38 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom.
DOI: 10.17188/1199842
title: Materials Data on ScSn2 by Materials Project

description: ScSn2 is Zirconium Disilicide-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sc–Sn bond distances ranging from 3.06–3.34 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Sc and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Sn atoms.
DOI: 10.17188/1199843
title: Materials Data on Cs3H(SeO4)2 by Materials Project

description: Cs3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.14 Å) and four longer (3.23 Å) Cs–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.
DOI: 10.17188/1199844
title: Materials Data on GaH18C3(N3F2)3 by Materials Project

description: (CN3H6)3GaF6 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four guanidinium molecules and eight GaF6 clusters. In each GaF6 cluster, Ga3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1199845
title: Materials Data on LiH6BrO7 by Materials Project

description: Li(H2O)3BrO4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two hypobromous acid;trihydrate molecules and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In the Li(H2O)3 ribbon, Li is bonded to six equivalent O atoms to form face-sharing LiO6 octahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) Li–O bond lengths. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to two equivalent Li and two equivalent H atoms.
DOI: 10.17188/1199846
title: Materials Data on NaH6ClO5 by Materials Project

description: NaH6O5Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH6O5Cl sheet oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.60 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one H, and one Cl atom. The O–Cl bond length is 1.58 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. Cl is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1199847
title: Materials Data on GdH12(ClO2)3 by Materials Project

description: (GdH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two GdH12(O3Cl)2 clusters. In each GdH12(O3Cl)2 cluster, Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.43 Å. Both Gd–Cl bond lengths are 2.83 Å. There are six 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. In the third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Gd3+ atom.
DOI: 10.17188/1199848
title: Materials Data on YHg by Materials Project

description: HgY is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1199849
title: Materials Data on H6S(NO2)2 by Materials Project

description: N2H6SO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four schwefelsaurem ammoniak molecules.
DOI: 10.17188/1199850
title: Materials Data on H4CSN2 by Materials Project

description: CNSNH4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four thiocyanic acid molecules.
DOI: 10.17188/1199851
title: Materials Data on U2Si(H2O5)2 by Materials Project

description: U2Si(H2O5)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and edges with two equivalent UO7 pentagonal bipyramids. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one Si4+ atom.
DOI: 10.17188/1199852
title: Materials Data on Al2P3(HO3)3 by Materials Project

description: Al2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one AlO6 octahedra. There is three shorter (1.84 Å) and three longer (1.99 Å) Al–O bond length. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. The P–H bond length is 1.40 Å. There is two shorter (1.52 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1199853
title: Materials Data on BeH8SO8 by Materials Project

description: BeH8SO8 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Be–O bond lengths are 1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms.
DOI: 10.17188/1199854
title: Materials Data on ZnH12N4(ClO4)2 by Materials Project

description: Zn(NH3)4(ClO4)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight ClO4 clusters, and four zinc molecules. In each ClO4 cluster, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four equivalent O2- atoms.
DOI: 10.17188/1199855
title: Materials Data on C by Materials Project

description: C is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. C is bonded to four equivalent C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.63 Å) C–C bond length.
DOI: 10.17188/1199856
title: Materials Data on NaS by Materials Project

description: NaS crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent S1- atoms to form edge-sharing NaS6 octahedra. All Na–S bond lengths are 3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent S1- atoms. All Na–S bond lengths are 2.82 Å. S1- is bonded in a 7-coordinate geometry to six Na1+ and one S1- atom. The S–S bond length is 2.17 Å.