cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321836
title: Materials Data on Ca2MoWO6 (SG: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: 10.17188/1321837
title: Materials Data on Sb3(AsO4)4 (SG:14) 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: 10.17188/1321838
title: Materials Data on Ca2YMoO5 by Materials Project

description: Ca2YMoO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.12–2.22 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 2.15–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YMo trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1321839
title: Materials Data on AsWO5 (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: 10.17188/1321840
title: Materials Data on Mg(SnO2)2 (SG:74) 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: 10.17188/1321841
title: Materials Data on Ca2SbWO6 (SG:1) 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: 10.17188/1321842
title: Materials Data on Mg(CuO2)2 (SG:88) 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: 10.17188/1321843
title: Materials Data on Mg2SbWO6 (SG:1) 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: 10.17188/1321844
title: Materials Data on Nb2Zn2TeO8 (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: 10.17188/1321845
title: Materials Data on Ba(SnO2)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: 10.17188/1321846
title: Materials Data on Ca(MoO2)2 (SG:62) 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: 10.17188/1321847
title: Materials Data on MgMn2O4 (SG:88) 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: 10.17188/1321848
title: Materials Data on Zn2SnWO6 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: 10.17188/1321849
title: Materials Data on YSn(WO4)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: 10.17188/1321850
title: Materials Data on CaTi2O4 (SG:227) 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: 10.17188/1321851
title: Materials Data on Zn(SnO2)2 (SG:12) 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: 10.17188/1321852
title: Materials Data on Zn3Cu3(AsO4)4 by Materials Project

description: Cu3Zn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.67 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.27 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded to one Cu2+, two Zn2+, and one As5+ atom to form distorted corner-sharing OZn2CuAs tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom.
DOI: 10.17188/1321853
title: Materials Data on AlV(WO4)2 (SG: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: 10.17188/1321854
title: Materials Data on Ca3Co3(AsO4)4 (SG:14) 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: 10.17188/1321855
title: Materials Data on SbO2 (SG:63) 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: 10.17188/1321856
title: Materials Data on SbF5 (SG:63) 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: 10.17188/1321857
title: Materials Data on Mg(SnO2)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: 10.17188/1321858
title: Materials Data on Zn2MoWO6 by Materials Project

description: WMoZn2O6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one WMoZn2O6 sheet oriented in the (0, 1, -1) direction. W2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.77–1.94 Å. Mo6+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.37 Å) Mo–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.74–2.42 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.46–2.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W2+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W2+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one W2+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one W2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two Zn2+ atoms.
DOI: 10.17188/1321859
title: Materials Data on Zn(WO2)2 (SG:26) 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: 10.17188/1321860
title: Materials Data on MgTi2O4 (SG:63) 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: 10.17188/1321861
title: Materials Data on Ti2ZnO4 (SG:63) 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: 10.17188/1321866
title: Materials Data on Mg(MoO2)2 (SG:62) 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: 10.17188/1321867
title: Materials Data on MnZn2WO6 (SG:1) 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: 10.17188/1321868
title: Materials Data on Ba2YTi3O8 (SG:123) 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: 10.17188/1321869
title: Materials Data on Ca(SbO2)2 (SG:63) 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: 10.17188/1321870
title: Materials Data on Ca(CuO2)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: 10.17188/1321871
title: Materials Data on Zn(SbO2)2 (SG:63) 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: 10.17188/1321872
title: Materials Data on Zn(AgO2)2 (SG:63) 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: 10.17188/1321873
title: Materials Data on Mn2ZnO4 (SG:88) 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: 10.17188/1321874
title: Materials Data on Mg(CuO2)2 (SG:63) 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.13670275.v2
title: DATASET Prognosis and hematological findings in patients with COVID-19 in an Amazonian population of Peru

description: <b>Prognosis and hematological findings in patients with COVID-19 in an Amazonian population of Peru</b> <b>Runing title: </b>Hematological findings in patients with COVID-19
DOI: 10.17188/1321875
title: Materials Data on Zn(CuO2)2 (SG:63) 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: 10.17188/1321876
title: Materials Data on YSb(WO4)2 (SG:1) 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.13670275.v1
title: DATASET Prognosis and hematological findings in patients with COVID-19 in an Amazonian population of Peru

description: <b>Prognosis and hematological findings in patients with COVID-19 in an Amazonian population of Peru</b> <b>Runing title: </b>Hematological findings in patients with COVID-19
DOI: 10.17188/1321877
title: Materials Data on Ca(BiO2)2 (SG:63) 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: 10.17188/1321878
title: Materials Data on TaF5 (SG:63) 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: 10.17188/1321879
title: Materials Data on Zn(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: 10.17188/1321880
title: Materials Data on SnO2 (SG:63) 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: 10.17188/1321881
title: Materials Data on Ca(SnO2)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: 10.17188/1321883
title: Materials Data on Mg(SbO2)2 (SG:63) 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: 10.17188/1321884
title: Materials Data on Mg(BiO2)2 (SG:63) 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: 10.17188/1321885
title: Materials Data on YCr(WO4)2 (SG:1) 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: 10.17188/1321886
title: Materials Data on BiO2 (SG:63) 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: 10.17188/1321887
title: Materials Data on Mg(AgO2)2 (SG:63) 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: 10.17188/1321888
title: Materials Data on BiF5 (SG:63) 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: 10.17188/1321889
title: Materials Data on Ca(AgO2)2 (SG:63) 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: 10.17188/1321890
title: Materials Data on Zn(SnO2)2 (SG:63) 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