cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320239
title: Materials Data on SrMgTi(PO4)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: 10.17188/1320240
title: Materials Data on ZnW5O7 by Materials Project

description: W5ZnO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent W+2.40+ sites. In the first W+2.40+ site, W+2.40+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.45 Å. In the second W+2.40+ site, W+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.67 Å. In the third W+2.40+ site, W+2.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.53 Å. Zn2+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.18 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four W+2.40+ and one Zn2+ atom to form distorted OZnW4 trigonal bipyramids that share a cornercorner with one OZnW4 trigonal bipyramid, edges with two equivalent OZn2W2 tetrahedra, and edges with two equivalent OZnW4 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent W+2.40+ and two equivalent Zn2+ atoms to form OZn2W2 tetrahedra that share corners with two equivalent OZn2W2 tetrahedra and edges with four equivalent OZnW4 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six W+2.40+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.40+ atoms.
DOI: 10.17188/1320241
title: Materials Data on Ta2Zn2FeO8 (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: 10.17188/1320242
title: Materials Data on MgNiO2 (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: 10.17188/1320243
title: Materials Data on Mg2Ta2MnO8 (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: 10.17188/1320244
title: Materials Data on Ti5(TeO6)3 (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: 10.17188/1320245
title: Materials Data on Ta2Zn2CrO8 (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: 10.17188/1320246
title: Materials Data on Mg2Ta2CrO8 (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: 10.17188/1320247
title: Materials Data on Mg2Ta2CoO8 (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: 10.17188/1320248
title: Materials Data on Mg2Ta2FeO8 (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: 10.17188/1320249
title: Materials Data on SrTiZn(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: 10.17188/1320250
title: Materials Data on Mg2Ta2VO8 (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: 10.17188/1320251
title: Materials Data on Mg2Ta2NiO8 (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: 10.17188/1320252
title: Materials Data on Ta2Zn2CoO8 (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: 10.17188/1320253
title: Materials Data on Ta2Zn2NiO8 (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: 10.17188/1320254
title: Materials Data on Ba2Mg2Ti3Tl2O10 (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: 10.17188/1320255
title: Materials Data on Ba2Tl2Sb3O10 (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: 10.17188/1320256
title: Materials Data on SrMgCu(PO4)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: 10.17188/1320257
title: Materials Data on Sr2TiCu2O7 (SG:46) 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: 10.17188/1320258
title: Materials Data on ZnCrO2 (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: 10.17188/1320259
title: Materials Data on Mg(TiS2)2 by Materials Project

description: Mg(TiS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–S bond lengths are 2.41 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SMgTi3 trigonal pyramids.
DOI: 10.17188/1320260
title: Materials Data on Sr2YCu3O7 (SG:46) 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: 10.17188/1320261
title: Materials Data on Sn5(TeO6)3 (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: 10.17188/1320262
title: Materials Data on SrZnCu(PO4)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: 10.17188/1320263
title: Materials Data on SrMgSn(PO4)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: 10.17188/1320264
title: Materials Data on Sr2YCu2SnO7 (SG:46) 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: 10.17188/1320265
title: Materials Data on SrSb(PO4)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: 10.17188/1320266
title: Materials Data on Ca2Ta2CrO8 (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: 10.17188/1320267
title: Materials Data on Ca2Ta2NiO8 (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: 10.17188/1320268
title: Materials Data on Sr2Cu2SbO7 (SG:46) 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: 10.17188/1320269
title: Materials Data on Ca2Ta2VO8 (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: 10.17188/1320270
title: Materials Data on Sr2Cu2TeO7 (SG:46) 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: 10.17188/1320271
title: Materials Data on Ca2Ta2MnO8 (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: 10.17188/1320272
title: Materials Data on Ca2Ta2CoO8 (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: 10.17188/1320273
title: Materials Data on Ba2Tl2Zn2Sn3O10 (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: 10.17188/1320274
title: Materials Data on SrTi(PO4)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: 10.17188/1320276
title: Materials Data on Ba2Mg2Tl2Sn3O10 (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: 10.17188/1320277
title: Materials Data on Sr2Cu2SnO7 (SG:46) 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: 10.17188/1320278
title: Materials Data on SrCaTi(PO4)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: 10.17188/1320279
title: Materials Data on SrBi(PO4)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: 10.17188/1320280
title: Materials Data on SrSn(PO4)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: 10.17188/1320281
title: Materials Data on SrZnSn(PO4)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: 10.17188/1320282
title: Materials Data on Mg4Sn5(TeO6)3 (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: 10.17188/1320283
title: Materials Data on Ba2Mg3Tl2(FeO3)4 by Materials Project

description: Ba2Mg3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.61 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.42 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.95 Å. Tl1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.
DOI: 10.17188/1320284
title: Materials Data on Sr2YCu2BiO7 (SG:46) 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: 10.17188/1320285
title: Materials Data on Mg2Ta2WO8 (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: 10.17188/1320286
title: Materials Data on SrCaCu(PO4)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: 10.17188/1320287
title: Materials Data on Sr2YTaCu2O7 (SG:8) 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: 10.17188/1320288
title: Materials Data on Ba2Tl2Bi3O10 (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: 10.17188/1320289
title: Materials Data on Ba2Ti3Tl2Zn2O10 (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: 10.17188/1320290
title: Materials Data on SrCaSn(PO4)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: 10.17188/1320291
title: Materials Data on Ca2Ta2FeO8 (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: 10.17188/1320292
title: Materials Data on Ta2Zn2WO8 (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: 10.17188/1320293
title: Materials Data on Ca4Cu5(TeO6)3 (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: 10.17188/1320294
title: Materials Data on Mg(SnO2)4 (SG:8) 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: 10.17188/1320295
title: Materials Data on Zn4Sn5(TeO6)3 (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: 10.17188/1320296
title: Materials Data on MgVO2 (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