cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729451
title: Materials Data on NaSr3GdP3O12F by Materials Project

description: Sr3GdNa(PO4)3F crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.48–3.04 Å. The Sr–F bond length is 2.43 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.58 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1729452
title: Materials Data on Li3(FeO2)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: 10.17188/1729453
title: Materials Data on Cs2NiH12(SO7)2 by Materials Project

description: Cs2NiH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and five O2- atoms. The Cs–H bond length is 3.13 Å. There are a spread of Cs–O bond distances ranging from 2.98–3.45 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one S6+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Ni2+, and two H1+ atoms.
DOI: 10.17188/1729454
title: Materials Data on Li3Cr(PO4)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: 10.17188/1729455
title: Materials Data on NaVAsO5 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: 10.17188/1729456
title: Materials Data on Ca2InHg by Materials Project

description: Ca2HgIn crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Ca2HgIn ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a linear geometry to one Hg and one In atom. The Ca–Hg bond length is 3.28 Å. The Ca–In bond length is 3.10 Å. Hg is bonded in a linear geometry to two equivalent Ca atoms. In is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1729458
title: Materials Data on RbSc(WO4)2 by Materials Project

description: RbSc(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–2.98 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of Sc–O bond distances ranging from 2.11–2.21 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent ScO6 pentagonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Sc3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one W6+ atom.
DOI: 10.17188/1729459
title: Materials Data on Li(CoO2)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: 10.17188/1729460
title: Materials Data on Rb2NaTaI6 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: 10.17188/1729461
title: Materials Data on Bi2S by Materials Project

description: Bi2S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Bi2S ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one S2- atom. The Bi–S bond length is 3.26 Å. In the second Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.94 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Bi1+ atoms.
DOI: 10.17188/1729463
title: Materials Data on LiReN2 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: 10.17188/1729464
title: Materials Data on CaTm2(GeO3)4 by Materials Project

description: CaTm2(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.42 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.41 Å) Tm–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TmO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Tm3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ge4+ atom.
DOI: 10.17188/1729465
title: Materials Data on In2CuTe3I by Materials Project

description: CuIn2Te3I crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Te2- and one I1- atom to form CuTe3I tetrahedra that share corners with eight InTe3I tetrahedra. There are one shorter (2.57 Å) and two longer (2.58 Å) Cu–Te bond lengths. The Cu–I bond length is 2.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with four equivalent CuTe3I tetrahedra and corners with four equivalent InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.80–2.82 Å. The In–I bond length is 3.00 Å. In the second In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with four equivalent CuTe3I tetrahedra and corners with four equivalent InTe3I tetrahedra. There are two shorter (2.81 Å) and one longer (2.82 Å) In–Te bond lengths. The In–I bond length is 3.00 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. I1- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.
DOI: 10.17188/1729467
title: Materials Data on Np2SO10 by Materials Project

description: Np2SO10 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four Np2SO10 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.79–2.29 Å. In the second Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.80–2.30 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NpO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.44–1.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Np7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np7+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np7+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np7+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom.
DOI: 10.17188/1729468
title: Materials Data on ErAl3(BO3)4 by Materials Project

description: ErAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.32 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Al3+, and one B3+ atom.
DOI: 10.17188/1729470
title: Materials Data on SrFe12O19 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: 10.17188/1729471
title: Materials Data on Na4XeO12 by Materials Project

description: XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.16 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.00 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Xe and three Na atoms to form corner-sharing ONa3Xe tetrahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom.
DOI: 10.17188/1729472
title: Materials Data on LiTi2V3O12 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: 10.17188/1729474
title: Materials Data on Pr2Ge6Au by Materials Project

description: Pr2AuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Au and ten Ge atoms. All Pr–Au bond lengths are 3.26 Å. There are a spread of Pr–Ge bond distances ranging from 3.22–3.52 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.12–3.24 Å. Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.51–2.60 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.99 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Pr, one Au, and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Au, and one Ge atom. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms.
DOI: 10.17188/1729475
title: Materials Data on Ca2MnSi2 by Materials Project

description: (CaSi)2Mn crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two calcium silicide molecules and one manganese molecule.
DOI: 10.17188/1729476
title: Materials Data on Zr2SiMo3 by Materials Project

description: Zr2Mo3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are six shorter (3.11 Å) and three longer (3.13 Å) Zr–Mo bond lengths. All Zr–Si bond lengths are 3.10 Å. Mo is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Si atoms to form MoZr6Si2Mo4 cuboctahedra that share corners with four equivalent SiZr6Mo6 cuboctahedra, corners with fourteen equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent MoZr6Si2Mo4 cuboctahedra, faces with six equivalent SiZr6Mo6 cuboctahedra, and faces with twelve equivalent MoZr6Si2Mo4 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.69 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.68 Å. Si is bonded to six equivalent Zr and six equivalent Mo atoms to form SiZr6Mo6 cuboctahedra that share corners with twelve equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent SiZr6Mo6 cuboctahedra, faces with two equivalent SiZr6Mo6 cuboctahedra, and faces with eighteen equivalent MoZr6Si2Mo4 cuboctahedra.
DOI: 10.6084/m9.figshare.13685920
title: Ethogram from Evaluating the influence of action- and subject-specific factors on chimpanzee action copying

description: Baseline of the behaviors present in the population of chimpanzees included in the study
DOI: 10.6084/m9.figshare.13685920.v1
title: Ethogram from Evaluating the influence of action- and subject-specific factors on chimpanzee action copying

description: Baseline of the behaviors present in the population of chimpanzees included in the study
DOI: 10.17188/1729477
title: Materials Data on Mn(PbN)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: 10.17188/1729478
title: Materials Data on SnMo5O8 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: 10.17188/1729479
title: Materials Data on BC7 by Materials Project

description: BC7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.43- atoms to form BC4 tetrahedra that share corners with twelve equivalent CC4 tetrahedra. All B–C bond lengths are 1.60 Å. There are two inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four equivalent C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All C–C bond lengths are 1.56 Å. In the second C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form distorted corner-sharing CBC3 tetrahedra.
DOI: 10.17188/1729480
title: Materials Data on K3ErF6 by Materials Project

description: K3ErF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All K–F bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.41 Å. Er3+ is bonded in an octahedral geometry to six F1- atoms. All Er–F bond lengths are 2.16 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Er3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Er3+ atom.