cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278688
title: Materials Data on NbHO3 by Materials Project

description: HNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to one H1+ and three O2- atoms. The Nb–H bond length is 1.73 Å. There are a spread of Nb–O bond distances ranging from 1.22–2.47 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.08 Å) and one longer (2.50 Å) Nb–H bond lengths. There are a spread of Nb–O bond distances ranging from 2.26–2.60 Å. In the third Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Nb–H bond length is 2.36 Å. There are a spread of Nb–O bond distances ranging from 1.66–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Nb–H bond length is 2.35 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.70 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Nb5+ and one O2- atom. The H–O bond length is 1.50 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Nb5+ and one O2- atom. The H–O bond length is 1.20 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The H–O bond length is 1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+, one H1+, and one O2- atom. The O–O bond length is 1.63 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+, one H1+, and one O2- atom.
DOI: 10.17188/1278689
title: Materials Data on H7NO6 by Materials Project

description: NH3O4NH9O7H2O crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitric acid, monohydrate molecules; two water molecules; and two NH9O7 clusters. In each NH9O7 cluster, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1278690
title: Materials Data on H3NO by Materials Project

description: NH2OH crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NH2OH sheet oriented in the (0, 0, 1) direction. there are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.09 Å. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.09 Å. The N–O bond length is 1.42 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.59 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.69 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.60 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one N1- and two H1+ atoms.
DOI: 10.17188/1278691
title: Materials Data on NbHO3 by Materials Project

description: HNbO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two water molecules and one Nb2HO5 sheet oriented in the (0, 0, 1) direction. In the Nb2HO5 sheet, there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.71 Å) and one longer (2.60 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.53 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.59 Å) Nb–O bond length. In the fourth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.03–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.53 Å. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one H1+ atom.
DOI: 10.17188/1278692
title: Materials Data on NbHO3 (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: 10.17188/1278693
title: Materials Data on H3NO by Materials Project

description: NH2OH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen molecules, one hydroxylamine molecule, one nitroxyl molecule, and one ~{n}-aminooxyhydroxylamine molecule.
DOI: 10.17188/1278700
title: Materials Data on H3NO by Materials Project

description: NH2OH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one hydrogen molecule, one nitrogen molecule, and four water molecules.
DOI: 10.17188/1278701
title: Materials Data on Ti3H2O7 by Materials Project

description: H2Ti3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one H2Ti3O7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.50 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.46 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.
DOI: 10.17188/1278706
title: Materials Data on Ti3H2O7 (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: 10.17188/1278711
title: Materials Data on Ti3H2O7 by Materials Project

description: H2Ti3O7 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two H2Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.64–2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ti4+ and one H1+ atom. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1278712
title: Materials Data on Ti3H2O7 by Materials Project

description: H2Ti3O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.43 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.47 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.45 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.35 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1278713
title: Materials Data on Ti3H2O7 by Materials Project

description: H2Ti3O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H2Ti3O7 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.54 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.55 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.54 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.53 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.34 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ti4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.
DOI: 10.17188/1278715
title: Materials Data on Ti3H2O7 by Materials Project

description: H2Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two H2Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Ti–H bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.72–2.39 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one H1+ and five O2- atoms. The Ti–H bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.72–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.62–2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a 1-coordinate geometry to two Ti4+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two Ti4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ti4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ and one H1+ atom.
DOI: 10.17188/1278719
title: Materials Data on Mo(HO2)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: 10.17188/1278720
title: Materials Data on Mo(HO2)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: 10.17188/1278721
title: Materials Data on Mo(HO2)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