cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/fk7333gfb2.1
title: Data for: Joint optimization of lot sizing and condition-based maintenance for a production system using the proportional hazards model

description: It contains the optimization results of the two scenarios. For each scenario, there are four columns, where first column "state set" include S1 (at the beginning of a production run), S2 (at the end of a production run), and S3 (at failure state); the second column n denotes the system age nDelta, the third column k denotes the failure time point, the fourth column are indicators of state set, and the fifth column is the corresponding maintenance action. It is noted that the system age of the state in S3 include the second column and the third column， whereas the age in S1 and S2 only include the second column.
DOI: 10.17188/1695314
title: Materials Data on SbN2Cl5 by Materials Project

description: N2SbCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SbCl5 clusters. In each SbCl5 cluster, Sb3+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.33–2.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1695315
title: Materials Data on KLi(C2N3)2 by Materials Project

description: KLi(C2N3)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. All K–N bond lengths are 3.05 Å. Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Li1+, and one C4+ atom.
DOI: 10.17188/1695318
title: Materials Data on NbTcMo2 by Materials Project

description: NbMo2Tc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbMo2Tc ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.31 Å. Mo is bonded in a linear geometry to one Nb and one Tc atom. The Mo–Tc bond length is 2.25 Å. Tc is bonded in a linear geometry to two equivalent Mo atoms.
DOI: 10.17188/1695319
title: Materials Data on PmGaRh2 by Materials Project

description: PmRh2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 2.85 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.85 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1695320
title: Materials Data on Cs2ErCuCl6 by Materials Project

description: Cs2ErCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ErCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.71 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.63 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Er3+, and one Cu1+ atom.
DOI: 10.17188/1695321
title: Materials Data on ScO2 by Materials Project

description: ScO2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two ScO2 sheets oriented in the (0, 1, 0) direction. Sc is bonded to six O atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sc atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids. In the second O site, O is bonded in a water-like geometry to two equivalent Sc atoms.
DOI: 10.17188/1695322
title: Materials Data on Li5Mn4P4O16F 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: 10.17188/1695323
title: Materials Data on Lu5B4Rh15 by Materials Project

description: Lu5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.89–2.96 Å. In the second Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.93–2.96 Å. In the third Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.93 Å) and four longer (2.96 Å) Lu–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Lu and one B atom. The Rh–B bond length is 2.04 Å. In the second Rh site, Rh is bonded to four equivalent Lu and two B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.07 Å) and one longer (2.17 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Lu atoms. In the fifth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.10 Å. In the sixth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.09 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1695325
title: Materials Data on Sn2Pd3Au by Materials Project

description: Pd3AuSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to three equivalent Au and five equivalent Sn atoms. There are two shorter (2.96 Å) and one longer (2.98 Å) Pd–Au bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.92 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to two equivalent Au and six equivalent Sn atoms. Both Pd–Au bond lengths are 2.90 Å. There are four shorter (2.95 Å) and two longer (2.96 Å) Pd–Sn bond lengths. Au is bonded in a 8-coordinate geometry to eight Pd and six equivalent Sn atoms. There are two shorter (3.08 Å) and four longer (3.15 Å) Au–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to eight Pd and three equivalent Au atoms.
DOI: 10.17188/1695327
title: Materials Data on Cr4Xe5F44 by Materials Project

description: XeF4(XeF5)4(CrF5)4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four XeF4 clusters; sixteen XeF5 clusters; and four CrF5 ribbons oriented in the (1, 0, 0) direction. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four equivalent F atoms. All Xe–F bond lengths are 2.04 Å. F is bonded in a single-bond geometry to one Xe atom. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.97–1.99 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each CrF5 ribbon, there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cr–F bond distances ranging from 1.76–1.99 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cr–F bond distances ranging from 1.76–1.97 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cr atom. In the second F site, F is bonded in a single-bond geometry to one Cr atom. In the third F site, F is bonded in a distorted single-bond geometry to one Cr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Cr atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventh F site, F is bonded in a single-bond geometry to one Cr atom. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms.
DOI: 10.17188/1695328
title: Materials Data on Lu4InRh by Materials Project

description: Lu4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Lu–Rh bond lengths are 2.78 Å. All Lu–In bond lengths are 3.38 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Lu–Rh bond lengths are 2.77 Å. Both Lu–In bond lengths are 3.44 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Lu–Rh bond lengths are 3.41 Å. Both Lu–In bond lengths are 3.16 Å. Rh is bonded in a 6-coordinate geometry to nine Lu atoms. In is bonded in a 12-coordinate geometry to nine Lu and three equivalent In atoms. All In–In bond lengths are 3.18 Å.
DOI: 10.17188/1695329
title: Materials Data on Na2ZrSi6O19 by Materials Project

description: (Na2Zr(SiO3)6)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Na2Zr(SiO3)6 framework. In the Na2Zr(SiO3)6 framework, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two equivalent NaO7 hexagonal pyramids, corners with six SiO4 tetrahedra, and edges with two equivalent NaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a single-bond geometry to one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom.
DOI: 10.17188/1695330
title: Materials Data on MgSb3 by Materials Project

description: MgSb3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 10-coordinate geometry to ten Sb+0.67- atoms. There are six shorter (3.14 Å) and four longer (3.43 Å) Mg–Sb bond lengths. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 6-coordinate geometry to four equivalent Mg2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 12-coordinate geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1695331
title: Materials Data on LiMn2(BO3)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: 10.17188/1695332
title: Materials Data on Rb3GdCl6 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: 10.17188/1695333
title: Materials Data on GaSnRu2 by Materials Project

description: Ru2GaSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2GaSn ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to one Ga and one Sn atom. The Ru–Ga bond length is 2.45 Å. The Ru–Sn bond length is 2.53 Å. Ga is bonded in a linear geometry to two equivalent Ru atoms. Sn is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1695334
title: Materials Data on Sr3Ti(GaO2)10 by Materials Project

description: Sr3TiGa10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.51 Å) and four longer (2.75 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There is two shorter (1.94 Å) and four longer (2.01 Å) Ti–O bond length. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent GaO6 octahedra, and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to one Sr2+, one Ti4+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSrTiGa2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSrTiGa2 tetrahedra and an edgeedge with one OSr2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti4+, and two Ga3+ atoms.
DOI: 10.17188/1695335
title: Materials Data on Mg2Si3 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: 10.17188/1695336
title: Materials Data on Ca2CdHg by Materials Project

description: Ca2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Ca–Hg bond lengths are 3.32 Å. All Ca–Cd bond lengths are 3.32 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1695337
title: Materials Data on KDyI3 by Materials Project

description: KDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight I atoms. There are six shorter (3.60 Å) and two longer (4.03 Å) K–I bond lengths. Dy is bonded to six I atoms to form a mixture of corner and edge-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.11 Å) and two longer (3.13 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second I site, I is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing IK2Dy2 tetrahedra.
DOI: 10.17188/1695338
title: Materials Data on La2ZnP2O by Materials Project

description: La2ZnP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2ZnP2O ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a distorted linear geometry to one P3- and one O2- atom. The La–P bond length is 2.91 Å. The La–O bond length is 2.11 Å. Zn2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Zn–P bond lengths are 2.22 Å. P3- is bonded in a linear geometry to one La3+ and one Zn2+ atom. O2- is bonded in a linear geometry to two equivalent La3+ atoms.