cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758813
title: Materials Data on KRb2SiF7 by Materials Project

description: Rb2KSiF7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with four SiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are a spread of Rb–F bond distances ranging from 2.91–3.04 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.02 Å. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.01 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 RbF6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Si–F bond lengths are 1.72 Å. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent RbF6 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. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Rb1+ and two equivalent K1+ atoms to form corner-sharing FK2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.88 Å) and two longer (2.91 Å) F–Rb bond lengths. Both F–K bond lengths are 2.90 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent K1+, and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one K1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to four Rb1+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+, two equivalent K1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded to four Rb1+ and two equivalent K1+ atoms to form corner-sharing FK2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the seventh F1- site, F1- is bonded to four Rb1+ and two equivalent K1+ atoms to form corner-sharing FK2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. Both F–Rb bond lengths are 2.91 Å.
DOI: 10.17188/1758814
title: Materials Data on Sr7CrN6 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: 10.17188/1758815
title: Materials Data on CsFeCuS2 by Materials Project

description: CsCuFeS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.59 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.37 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1758816
title: Materials Data on EuTl(MoO4)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: 10.5281/zenodo.4500187
title: Data produced by CMU-UTC Project 294 - INTEGRATION OF AUTONOMOUS VEHICLES WITH ADAPTIVE SIGNAL CONTROL TO ENHANCE MOBILITY

description: This repository contains the results produced by CMU-UTC Project 294, titled INTEGRATION OF AUTONOMOUS VEHICLES WITH ADAPTIVE SIGNAL CONTROL TO ENHANCE MOBILITY. The data contains comparative results of a pilot experiment designed to demonstrate the traffic flow efficiency can be improved by vehicle-to-infrastructrue communication and use of vehicle route information by a real-time adaptive traffic signal control system.
DOI: 10.17188/1758817
title: Materials Data on La2U3O11 by Materials Project

description: U3La2O11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.18–2.64 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.80 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+5.33+, one La3+, and one O2- atom to form a mixture of distorted edge, face, and corner-sharing OLaU3O tetrahedra. The O–O bond length is 2.36 Å. In the second O2- site, O2- is bonded to four U+5.33+ and two equivalent O2- atoms to form a mixture of edge, face, and corner-sharing OU4O2 tetrahedra. Both O–O bond lengths are 2.50 Å. In the third O2- site, O2- is bonded to one U+5.33+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to six U+5.33+ and eight O2- atoms.
DOI: 10.5281/zenodo.4500186
title: Data produced by CMU-UTC Project 294 - INTEGRATION OF AUTONOMOUS VEHICLES WITH ADAPTIVE SIGNAL CONTROL TO ENHANCE MOBILITY

description: This repository contains the results produced by CMU-UTC Project 294, titled INTEGRATION OF AUTONOMOUS VEHICLES WITH ADAPTIVE SIGNAL CONTROL TO ENHANCE MOBILITY. The data contains comparative results of a pilot experiment designed to demonstrate the traffic flow efficiency can be improved by vehicle-to-infrastructrue communication and use of vehicle route information by a real-time adaptive traffic signal control system.
DOI: 10.17188/1758818
title: Materials Data on La2MnCrO6 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: 10.17188/1758819
title: Materials Data on Ba2Br2O by Materials Project

description: Ba2OBr2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five equivalent Br1- atoms. Both Ba–O bond lengths are 2.54 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.65 Å. O2- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing OBa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1758820
title: Materials Data on Ce2Co12P7 by Materials Project

description: Ce2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.91 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, edges with nine CoP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.87 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three CeP6 pentagonal pyramids, edges with two equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.30 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.13–2.28 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, edges with three CeP6 pentagonal pyramids, an edgeedge with one CoP5 square pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.27–2.34 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to five P3- atoms to form distorted CoP5 square pyramids that share corners with four CeP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with seven CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.52 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms.
DOI: 10.17188/1758822
title: Materials Data on Nd2MgSe4 by Materials Project

description: MgNd2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six NdSe6 octahedra and edges with three NdSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with four equivalent NdSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four NdSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Nd–Se bond distances ranging from 2.95–3.01 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with eight NdSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent NdSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Nd–Se bond distances ranging from 2.94–3.02 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted corner-sharing SeNd3Mg trigonal pyramids.
DOI: 10.17188/1758823
title: Materials Data on YbCeO3 by Materials Project

description: CeYbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Yb–O bond distances ranging from 2.26–2.37 Å. Ce3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ce–O bond distances ranging from 2.13–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ce3+ atom. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ce3+ atoms to form distorted corner-sharing OYb2Ce2 trigonal pyramids.
DOI: 10.17188/1758824
title: Materials Data on MgZn2(PO4)2 by Materials Project

description: MgZn2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are two shorter (2.00 Å) and four longer (2.21 Å) Mg–O bond lengths. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1758825
title: Materials Data on Ho9Sb5CO4 by Materials Project

description: Ho9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The Ho–C bond length is 2.26 Å. There are four shorter (3.19 Å) and one longer (3.23 Å) Ho–Sb bond lengths. In the second Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Ho–Sb bond distances ranging from 3.11–3.18 Å. The Ho–O bond length is 2.21 Å. In the third Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The Ho–C bond length is 2.42 Å. There are one shorter (3.39 Å) and one longer (3.44 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.21–2.31 Å. C4- is bonded to five Ho3+ atoms to form distorted CHo5 trigonal bipyramids that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, and edges with four equivalent OHo4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ho3+ atoms to form SbHo5 square pyramids that share corners with four equivalent OHo4 tetrahedra and a cornercorner with one CHo5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to seven Ho3+ atoms. O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, a cornercorner with one CHo5 trigonal bipyramid, an edgeedge with one OHo4 tetrahedra, and an edgeedge with one CHo5 trigonal bipyramid.
DOI: 10.17188/1758826
title: Materials Data on Na3MnS2(O4F)2 by Materials Project

description: Na3MnS2(O4F)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. The Na–F bond length is 2.42 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent MnO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. Both Na–O bond lengths are 2.38 Å. There are two shorter (2.41 Å) and two longer (2.53 Å) Na–F bond lengths. Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (1.97 Å) and two longer (2.21 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one S6+ atom. F1- is bonded to three Na1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FNa3Mn tetrahedra.
DOI: 10.17188/1758828
title: Materials Data on Li7V2P7O24 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: 10.17188/1758829
title: Materials Data on Li5Mn4O8 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: 10.17188/1758830
title: Materials Data on SrPr2Mn3O9 by Materials Project

description: SrPr2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.94 Å. There are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. All Mn–O bond lengths are 1.99 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. All Mn–O bond lengths are 1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms.