cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705453
title: Materials Data on LiNiPO4 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: 10.17188/1705455
title: Materials Data on ZnHgC4(SeN)4 by Materials Project

description: HgZnC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.71 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.98 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. Se2- is bonded in a distorted L-shaped geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1705457
title: Materials Data on BaSr2N2 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: 10.17188/1705458
title: Materials Data on Sc by Materials Project

description: Sc crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are a spread of Sc–Sc bond distances ranging from 2.90–3.39 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Sc atoms. Both Sc–Sc bond lengths are 3.20 Å.
DOI: 10.17188/1705459
title: Materials Data on Ag2AsS4N by Materials Project

description: Ag2AsNS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ag3+ is bonded to four equivalent S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent AsS4 tetrahedra and corners with four equivalent AgS4 trigonal pyramids. All Ag–S bond lengths are 2.55 Å. As5+ is bonded to four equivalent S2- atoms to form AsS4 tetrahedra that share corners with eight equivalent AgS4 trigonal pyramids. All As–S bond lengths are 2.21 Å. N3- is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All N–S bond lengths are 2.94 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Ag3+, one As5+, and one N3- atom.
DOI: 10.25345/c50z1j
title: MassIVE MSV000086789 - Oxidized Apo Myoglobin Broadband ECD
title: Oxidized Apo Myoglobin Broadband ECD. Data utilized to study internal fragmentation of protein sequences.
DOI: 10.17188/1705460
title: Materials Data on ScCo2Ge by Materials Project

description: ScCo2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ge atoms. All Sc–Co bond lengths are 2.58 Å. All Sc–Ge bond lengths are 2.98 Å. Co is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ge atoms. All Co–Ge bond lengths are 2.58 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Co atoms.
DOI: 10.17188/1705461
title: Materials Data on Rb2Y(NO3)5 by Materials Project

description: Rb2Y(NO3)5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.40 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.57 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Y3+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Y3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom.
DOI: 10.17188/1705462
title: Materials Data on BaNb2Fe2O9 by Materials Project

description: BaNb2Fe2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.89 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Nb–O bond distances ranging from 1.92–2.21 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1705463
title: Materials Data on Li4V3P8O29 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: 10.17188/1705464
title: Materials Data on Tb2Te3 by Materials Project

description: Tb2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.09–3.13 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.09 Å) and two longer (3.10 Å) Tb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms.
DOI: 10.17188/1705465
title: Materials Data on MgIn5 by Materials Project

description: MgIn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve In atoms to form MgIn12 cuboctahedra that share corners with eighteen equivalent InMg3In9 cuboctahedra, edges with six equivalent MgIn12 cuboctahedra, faces with two equivalent MgIn12 cuboctahedra, and faces with six equivalent InMg3In9 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.48 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to three equivalent Mg and nine In atoms to form distorted InMg3In9 cuboctahedra that share corners with nine equivalent MgIn12 cuboctahedra, corners with nine equivalent InMg3In9 cuboctahedra, edges with six equivalent InMg3In9 cuboctahedra, faces with three equivalent MgIn12 cuboctahedra, and faces with five equivalent InMg3In9 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent In atoms.
DOI: 10.17188/1705466
title: Materials Data on SiH8(CI)4 by Materials Project

description: SiH8(CI)4 is Protactinium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight tetrakis(iodomethyl)silane molecules.
DOI: 10.17188/1705467
title: Materials Data on SrNb2CuO6F by Materials Project

description: SrNb2CuO6F crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent FSr4Nb2O8 octahedra. There are four shorter (2.71 Å) and four longer (2.73 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.73 Å. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.83–2.01 Å. The Nb–F bond length is 2.47 Å. Cu1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CuO4 trigonal pyramids. All Cu–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two equivalent Cu1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.71 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.73 Å. F1- is bonded to four equivalent Sr2+, two equivalent Nb5+, and eight O2- atoms to form distorted FSr4Nb2O8 octahedra that share corners with four equivalent FSr4Nb2O8 octahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent FSr4Nb2O8 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705468
title: Materials Data on ZnNiO2 by Materials Project

description: NiZnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–O bond lengths are 2.12 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zn–O bond lengths are 2.15 Å. O2- is bonded to three equivalent Ni2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705469
title: Materials Data on Sb2PS2O13 by Materials Project

description: Sb2PS2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 square pyramids that share a cornercorner with one PO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.44 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+, one S6+, and one O2- atom. The O–O bond length is 3.04 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.89–3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+, one P4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ and two equivalent O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom.
DOI: 10.17188/1705470
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg10 cuboctahedra, an edgeedge with one GaMg10 cuboctahedra, edges with eleven equivalent MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg6Ga6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.09 Å. There are four shorter (3.06 Å) and two longer (3.08 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with eight equivalent GaMg10 cuboctahedra, corners with twelve MgMg8Ga4 cuboctahedra, an edgeedge with one GaMg10 cuboctahedra, edges with fifteen MgMg6Ga6 cuboctahedra, faces with eight equivalent GaMg10 cuboctahedra, and faces with twelve MgMg8Ga4 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.08 Å) Mg–Mg bond lengths. All Mg–Ga bond lengths are 3.06 Å. Ga is bonded to ten Mg atoms to form distorted GaMg10 cuboctahedra that share corners with four equivalent GaMg10 cuboctahedra, corners with twenty MgMg6Ga6 cuboctahedra, edges with two MgMg6Ga6 cuboctahedra, edges with eight equivalent GaMg10 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra.
DOI: 10.17188/1705471
title: Materials Data on CrPbO3 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: 10.17188/1705472
title: Materials Data on Cs2KYCl6 by Materials Project

description: Cs2KYCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent YCl6 octahedra. All Cs–Cl bond lengths are 4.02 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Y3+ atom.
DOI: 10.17188/1705473
title: Materials Data on NdCu2SeO2 by Materials Project

description: NdCu2SeO2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one NdCu2SeO2 ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Nd–O bond lengths are 2.16 Å. Cu+1.50+ is bonded in a linear geometry to one Se2- and one O2- atom. The Cu–Se bond length is 2.18 Å. The Cu–O bond length is 1.76 Å. Se2- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. O2- is bonded in a linear geometry to one Nd3+ and one Cu+1.50+ atom.
DOI: 10.17188/1705474
title: Materials Data on Li(SeO3)2 by Materials Project

description: Li(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Li(SeO3)2 sheet oriented in the (0, 1, 0) direction. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.
DOI: 10.17188/1705475
title: Materials Data on Yb6Cu23 by Materials Project

description: Yb6Cu23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Yb–Cu bond distances ranging from 2.84–3.04 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Yb and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.55 Å. In the third Cu site, Cu is bonded to four equivalent Yb and eight Cu atoms to form a mixture of corner and face-sharing CuYb4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Yb and ten Cu atoms. All Cu–Cu bond lengths are 2.94 Å.
DOI: 10.17188/1705476
title: Materials Data on Li5V3P8O29 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: 10.17188/1705477
title: Materials Data on Mo2N5Cl9O 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: 10.17188/1705478
title: Materials Data on TmMoO4F 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