cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1339667
title: Materials Data on CaFe2F10 by Materials Project

description: CaFe2F10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca is bonded to seven F atoms to form distorted CaF7 pentagonal bipyramids that share corners with four FeF6 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of Ca–F bond distances ranging from 2.25–2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, a cornercorner with one CaF7 pentagonal bipyramid, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–F bond distances ranging from 1.76–2.02 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with three equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Fe–F bond distances ranging from 1.76–2.00 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one Ca and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Ca and one Fe atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Fe atom. In the seventh F site, F is bonded in a single-bond geometry to one Fe atom. In the eighth F site, F is bonded in a linear geometry to one Ca and one Fe atom. In the ninth F site, F is bonded in a 3-coordinate geometry to one Ca and two equivalent Fe atoms. In the tenth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1339669
title: Materials Data on Al4(BiS4)3 (SG:68) 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: 10.17188/1339670
title: Materials Data on ZnNi2S5 by Materials Project

description: Ni2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. In the second Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.41–3.08 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Ni2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom.
DOI: 10.17188/1339671
title: Materials Data on Al5(BiS4)3 by Materials Project

description: Al5(BiS4)3 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. In the fifth Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.30 Å) Al–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.76 Å) and two longer (2.84 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1339672
title: Materials Data on YCo3F15 by Materials Project

description: YCo3F15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 1.98–2.77 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Co–F bond distances ranging from 1.71–2.09 Å. In the second Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Co–F bond distances ranging from 1.74–2.42 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Y3+ and one F1- atom. The F–F bond length is 1.43 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one F1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Y3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Y3+ and two Co4+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Co4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Y3+ and one Co4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Co4+ atom.
DOI: 10.17188/1339673
title: Materials Data on Sr2ZnCu2(SO)2 (SG:139) 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: 10.17188/1339674
title: Materials Data on CaSb10(S3O5)2 (SG:15) 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: 10.17188/1339675
title: Materials Data on Sr2CrSO3 (SG:129) 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: 10.17188/1339677
title: Materials Data on Y8Si3(CuS7)3 (SG: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: 10.17188/1339678
title: Materials Data on Sr3MgCr2S2O5 (SG:119) 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: 10.17188/1339679
title: Materials Data on CaFeF6 by Materials Project

description: CaFeF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent F atoms to form CaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.27 Å. Fe is bonded to six equivalent F atoms to form FeF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Fe–F bond lengths are 1.88 Å. F is bonded in a bent 150 degrees geometry to one Ca and one Fe atom.
DOI: 10.17188/1339680
title: Materials Data on Zn(NiS2)2 by Materials Project

description: Zn(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Zn–S bond lengths are 2.34 Å. S2- is bonded to three equivalent Ni3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnNi3 trigonal pyramids.
DOI: 10.17188/1339681
title: Materials Data on Mg(NiS2)4 by Materials Project

description: Mg(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ni–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1339683
title: Materials Data on Sr2CoCuSO3 (SG:99) 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: 10.17188/1339684
title: Materials Data on Y2MgMn2S2O5 (SG:71) 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: 10.17188/1339685
title: Materials Data on Sr4MgCr2(SO3)2 (SG:115) 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: 10.17188/1339686
title: Materials Data on Sr3CaCo2S2O5 (SG:119) 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: 10.17188/1339687
title: Materials Data on Sr3CaMn2S2O5 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: 10.17188/1339688
title: Materials Data on Sr3MgMn2S2O5 (SG:119) 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: 10.17188/1339689
title: Materials Data on Sr4CaCo2(SO3)2 (SG:115) 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: 10.17188/1339690
title: Materials Data on SrCuSO by Materials Project

description: SrCuSO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.27 Å. All Sr–O bond lengths are 2.45 Å. Cu2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu2+ atoms. O2- is bonded in a distorted square co-planar geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1339691
title: Materials Data on AlCo3F15 (SG:11) 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: 10.17188/1339692
title: Materials Data on Ca(CrS2)4 by Materials Project

description: Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ca–S bond lengths are 2.82 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Cr–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
DOI: 10.17188/1339693
title: Materials Data on Sr3Co2S2O5 (SG:139) 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: 10.17188/1339694
title: Materials Data on Sr3Cr2S2O5 (SG:139) 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: 10.17188/1339695
title: Materials Data on Sr2CoSO3 (SG:129) 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: 10.17188/1339697
title: Materials Data on Sr3Fe2Cu2S2O5 (SG:139) 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: 10.17188/1339698
title: Materials Data on Sr2FeCuSO3 (SG:129) 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: 10.17188/1339699
title: Materials Data on Sr2MnCuSO3 (SG:129) 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: 10.17188/1339700
title: Materials Data on Sr2CrCuSO3 (SG:129) 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: 10.17188/1339703
title: Materials Data on Y2MgMn2S2O5 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: 10.17188/1339704
title: Materials Data on Sr3MgCo2S2O5 (SG:119) 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: 10.17188/1339705
title: Materials Data on Sr3MgFe2S2O5 (SG:119) 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: 10.17188/1339706
title: Materials Data on Sr4MgFe2(SO3)2 (SG:115) 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: 10.17188/1339707
title: Materials Data on Sr4CaFe2(SO3)2 (SG:115) 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: 10.6084/m9.figshare.13661315.v3
title: Acoustic diversity dataset

description: Dataset and code for "<i>A machine learning approach for classifying and quantifying acoustic diversity</i>"<br><b></b>
DOI: 10.17188/1339708
title: Materials Data on YFe3F15 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: 10.17188/1339709
title: Materials Data on Cu2GeS4 (SG:121) 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: 10.17188/1339710
title: Materials Data on Zn(NiS2)4 by Materials Project

description: Zn(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six NiS6 octahedra. All Ni–S bond lengths are 2.27 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.33 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1339711
title: Materials Data on Sr4MgCo2(SO3)2 (SG:115) 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