cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678219
title: Materials Data on BaBiO3 by Materials Project

description: BaBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.06 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.63 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ba and one Bi atom to form distorted OBa3Bi tetrahedra that share corners with two equivalent OBa3Bi tetrahedra, a cornercorner with one OBa2BiO trigonal pyramid, and an edgeedge with one OBa2BiO trigonal pyramid. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a distorted see-saw-like geometry to two equivalent Ba, one Bi, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded to two Ba, one Bi, and one O atom to form a mixture of distorted edge and corner-sharing OBa2BiO trigonal pyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba and two Bi atoms.
DOI: 10.17188/1678220
title: Materials Data on Sm3AlNiS7 by Materials Project

description: Sm3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent SmS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent SmS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sm–S bond distances ranging from 2.79–2.96 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.40 Å) and three longer (2.56 Å) Ni–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent SmS7 pentagonal bipyramids and edges with three equivalent SmS7 pentagonal bipyramids. There are one shorter (2.23 Å) and three longer (2.24 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Ni2+ atoms to form distorted SSm3Ni2 square pyramids that share corners with two equivalent SSm3Ni2 square pyramids, corners with three equivalent SSm3Al tetrahedra, edges with four equivalent SSm3Ni2 square pyramids, and faces with two equivalent SSm3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Sm3+ and one Al3+ atom to form distorted corner-sharing SSm3Al tetrahedra.
DOI: 10.17188/1678221
title: Materials Data on Cs2RbSiF7 by Materials Project

description: Cs2RbSiF7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with four SiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are a spread of Cs–F bond distances ranging from 3.07–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.19 Å. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (3.00 Å) and two longer (3.07 Å) F–Cs bond lengths. Both F–Rb bond lengths are 3.03 Å. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, two equivalent Rb1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Rb1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Rb1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the seventh F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. Both F–Cs bond lengths are 3.07 Å.
DOI: 10.17188/1678222
title: Materials Data on LaGdC4 by Materials Project

description: GdLaC4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.57 Å) and eight longer (2.80 Å) Gd–C bond lengths. La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.58 Å) and eight longer (2.80 Å) La–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Gd3+, two equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Gd3+, three equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1678223
title: Materials Data on Sb2F13 by Materials Project

description: (SbF5)4(F2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule, one hydrogen fluoride hydrogen fluoride molecule, and two SbF5 clusters. In each SbF5 cluster, Sb is bonded in a 4-coordinate geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.55–2.59 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1678224
title: Materials Data on Li6Cr5(P2O7)4 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: 10.17188/1678225
title: Materials Data on LiCo(CO3)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: 10.17188/1678226
title: Materials Data on FeNiAs by Materials Project

description: FeNiAs crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with ten equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with four equivalent FeAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are one shorter (2.41 Å) and four longer (2.51 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with five equivalent FeAs5 trigonal bipyramids, edges with four equivalent FeAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.46–2.59 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with four equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.36 Å) Ni–As bond lengths. In the second Ni1+ site, Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with four equivalent FeAs5 square pyramids, edges with two NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are two shorter (2.29 Å) and two longer (2.35 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Fe2+ and three Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three Fe2+ and six Ni1+ atoms.
DOI: 10.17188/1678227
title: Materials Data on Cs2NaCoF6 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: 10.17188/1678228
title: Materials Data on Li3MnB8O15 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: 10.17188/1678229
title: Materials Data on Sr3Y2N4 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: 10.17188/1678230
title: Materials Data on Ba2ZnIn by Materials Project

description: Ba2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Ba–Zn bond lengths are 3.64 Å. All Ba–In bond lengths are 3.64 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1678231
title: Materials Data on Na3SbF6 by Materials Project

description: Na3SbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Na–F bond lengths are 2.11 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.17 Å) and two longer (2.25 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Na–F bond lengths are 2.18 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 2.18–2.24 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one Na1+ and one Sb3+ atom.
DOI: 10.18154/rwth-2020-00809
title: Dataset to "MUST, SHOULD, DON’T CARE: TCP Conformance in the Wild"

description: This is the dataset to the research paper "MUST, SHOULD, DON’T CARE: TCP Conformance in the Wild", which was compiled using internet-wide scans to show how Internet hosts and paths conform to basic TCP requirements. Based on this dataset, we uncovered a non-negligible set of hosts and paths that do not adhere to even basic requirements. For example, we observe hosts that do not correctly handle checksums and cases of middlebox interference for TCP options. We identify hosts that drop packets when the urgent pointer is set or simply crash.
DOI: 10.17188/1678232
title: Materials Data on LiFeMoClO4 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: 10.17188/1678233
title: Materials Data on Re2S2O13 by Materials Project

description: Re2S2O13 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one Re2S2O13 sheet oriented in the (0, 1, 0) direction. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Re–O bond distances ranging from 1.70–2.26 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1678235
title: Materials Data on BaDy2Si3O10 by Materials Project

description: BaDy2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent DyO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent DyO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Dy3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Dy3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Dy3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Dy3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Si4+ atom.
DOI: 10.17188/1678236
title: Materials Data on Ca3(WN2)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: 10.17188/1678237
title: Materials Data on TiP2O7 by Materials Project

description: TiP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1678238
title: Materials Data on Ho3Mn3Ga2Ge by Materials Project

description: Ho3Mn3GeGa2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to six Mn, four equivalent Ga, and one Ge atom. All Ho–Mn bond lengths are 3.24 Å. All Ho–Ga bond lengths are 2.94 Å. The Ho–Ge bond length is 2.92 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to six Mn, four equivalent Ga, and one Ge atom. There are four shorter (3.23 Å) and two longer (3.24 Å) Ho–Mn bond lengths. All Ho–Ga bond lengths are 2.94 Å. The Ho–Ge bond length is 2.92 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Ho, two equivalent Mn, two equivalent Ga, and two equivalent Ge atoms. Both Mn–Mn bond lengths are 2.83 Å. Both Mn–Ga bond lengths are 2.80 Å. Both Mn–Ge bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ho, two Mn, two equivalent Ga, and two equivalent Ge atoms. The Mn–Mn bond length is 2.83 Å. Both Mn–Ga bond lengths are 2.80 Å. Both Mn–Ge bond lengths are 2.59 Å. Ga is bonded in a 9-coordinate geometry to six Ho and three Mn atoms. Ge is bonded in a 9-coordinate geometry to three Ho and six Mn atoms.
DOI: 10.17188/1678239
title: Materials Data on Ba3Os3N5 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: 10.17188/1678241
title: Materials Data on Pr3Zr by Materials Project

description: Pr3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Zr atoms to form PrPr8Zr4 cuboctahedra that share corners with four equivalent ZrPr12 cuboctahedra, corners with fourteen equivalent PrPr8Zr4 cuboctahedra, edges with six equivalent ZrPr12 cuboctahedra, edges with twelve equivalent PrPr8Zr4 cuboctahedra, faces with four equivalent ZrPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Zr4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.47–3.70 Å. There are two shorter (3.55 Å) and two longer (3.59 Å) Pr–Zr bond lengths. Zr is bonded to twelve equivalent Pr atoms to form ZrPr12 cuboctahedra that share corners with six equivalent ZrPr12 cuboctahedra, corners with twelve equivalent PrPr8Zr4 cuboctahedra, edges with eighteen equivalent PrPr8Zr4 cuboctahedra, faces with eight equivalent ZrPr12 cuboctahedra, and faces with twelve equivalent PrPr8Zr4 cuboctahedra.
DOI: 10.17188/1678242
title: Materials Data on KNa2RhF6 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