cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321567
title: Materials Data on YAg(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: 10.17188/1321569
title: Materials Data on Zn2NiIrO6 (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: 10.17188/1321570
title: Materials Data on Mg2TaWO6 (SG:146) 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: 10.17188/1321572
title: Materials Data on Ca(AgO2)2 (SG:141) 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: 10.17188/1321573
title: Materials Data on YCo(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: 10.17188/1321574
title: Materials Data on Ca2VWO6 (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: 10.17188/1321575
title: Materials Data on Zn(BiO2)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: 10.17188/1321576
title: Materials Data on BaCa(BiO2)4 (SG:162) 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: 10.17188/1321577
title: Materials Data on Mg2VWO6 (SG:146) 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: 10.17188/1321578
title: Materials Data on Ca(CuO2)2 (SG:141) 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: 10.17188/1321579
title: Materials Data on Mg(CuO2)2 (SG:141) 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: 10.17188/1321580
title: Materials Data on IrWO6 (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: 10.17188/1321581
title: Materials Data on Zn(CuO2)2 (SG:141) 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: 10.17188/1321582
title: Materials Data on CaP2WO7 (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: 10.17188/1321583
title: Materials Data on ZnMoAsO5 (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: 10.17188/1321584
title: Materials Data on CaMoAsO5 (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: 10.17188/1321585
title: Materials Data on Ca2CrWO6 (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: 10.17188/1321586
title: Materials Data on AlAg(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: 10.17188/1321587
title: Materials Data on Mg2MoWO6 (SG:146) 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: 10.17188/1321589
title: Materials Data on MgP2WO7 by Materials Project

description: MgWP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.36 Å. W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.12–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one W2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one W2+ and one P5+ atom.
DOI: 10.17188/1321590
title: Materials Data on Mg2SnWO6 (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: 10.17188/1321591
title: Materials Data on Ca(SnO2)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: 10.17188/1321592
title: Materials Data on Mg2AgWO6 (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: 10.17188/1321593
title: Materials Data on Mg2BiWO6 (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: 10.17188/1321595
title: Materials Data on Mg2MnWO6 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: 10.17188/1321597
title: Materials Data on Mg2TiWO6 (SG:146) 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: 10.17188/1321598
title: Materials Data on YV(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: 10.17188/1321599
title: Materials Data on Ca2AgWO6 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: 10.17188/1321600
title: Materials Data on Zn3Si4(WO7)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: 10.17188/1321601
title: Materials Data on MgTi2O4 (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: 10.17188/1321602
title: Materials Data on VZn2WO6 (SG:146) 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: 10.17188/1321603
title: Materials Data on MoP2O7 (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: 10.17188/1321604
title: Materials Data on Mg2FeWO6 (SG:146) 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: 10.17188/1321605
title: Materials Data on TiZn2WO6 (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: 10.17188/1321606
title: Materials Data on Mg2CrWO6 (SG:146) 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: 10.17188/1321607
title: Materials Data on Ca2TaWO6 (SG:146) 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: 10.17188/1321822
title: Materials Data on WO2 (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: 10.17188/1321823
title: Materials Data on Ca2SnWO6 by Materials Project

description: Ca2WSnO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one W6+ and three O2- atoms. The Ca–W bond length is 2.43 Å. There are a spread of Ca–O bond distances ranging from 1.88–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one W6+ and five O2- atoms. The Ca–W bond length is 2.58 Å. There are a spread of Ca–O bond distances ranging from 2.11–2.88 Å. W6+ is bonded in a 4-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.26 Å. Sn2+ is bonded in a bent 150 degrees geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 1.20–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one W6+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one W6+, and one Sn2+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to two Ca2+ atoms.
DOI: 10.17188/1321824
title: Materials Data on FeO2 (SG:6) 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: 10.17188/1321825
title: Materials Data on Ca2BiWO6 (SG:146) 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: 10.17188/1321826
title: Materials Data on Mg(SnO2)2 by Materials Project

description: Mg(SnO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent SnO6 octahedra and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent MgO5 trigonal bipyramids and edges with four equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.24–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sn3+ atoms.
DOI: 10.17188/1321827
title: Materials Data on MgFeAsO5 (SG:19) 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: 10.17188/1321829
title: Materials Data on Zn(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: 10.17188/1321830
title: Materials Data on MgAsWO5 (SG:19) 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: 10.17188/1321831
title: Materials Data on Mg(WO2)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: 10.17188/1321832
title: Materials Data on Ti2ZnO4 (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: 10.17188/1321833
title: Materials Data on Mg(AgO2)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: 10.17188/1321834
title: Materials Data on Zn(AgO2)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: 10.17188/1321835
title: Materials Data on Mg3Cu3(AsO4)4 by Materials Project

description: Mg3Cu3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.60 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. 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 MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.29 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 (1.95 Å) Cu–O bond length. 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 MgO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.67–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded to two Mg2+, one Cu2+, and one As5+ atom to form distorted corner-sharing OMg2CuAs tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one As5+ atom.