cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6069/kr8r-gd84
title: External validation of serum biomarkers predicting short-term and mid/long-term relapse in Crohn’s disease patients stopping infliximab

description: Background and aims: In Crohn’s disease (CD) patients on combination therapy (infliximab and immunosuppressant) and stopping infliximab (STORI cohort), the risk of short-term (<6 months) and mid/long-term relapse (>6 months) was associated with specific blood protein profiles. Our aim was to test the external validity of this finding in the SPARE cohort.
Methods: The SPARE trial included patients with CD in sustained steroid-free clinical remission, on combination therapy and randomly allocated to one of three arms: continuing combination therapy, stopping infliximab or stopping immunosuppressant. As it was performed in STORI, 202 immune-related proteins were measured in the baseline serum of SPARE (arm stopping infliximab, n=63-67). The proteins associated with time to relapse (univariable Cox model) were compared between STORI and SPARE. The external validation of biomarkers (individually and combined by pairs) was evaluated by a discrimination analysis (c-statistic) and compared to CRP, faecal calprotectin and a previously validated model (CEASE).
Results: In STORI and SPARE, specific blood protein profiles were associated with the risk of short-term (eg, high level: CRP, HP, IL6, CLEC4C, 3.5<HR<17.5, p<0.05) and mid/long-term relapse (eg, low level: FLT3LG, SERPINA4, FGF2, 0.15<HR<0.36, p<0.05). At external validation, our top 10 biomarker pairs showed a higher discriminative ability (c-statistic) than the CEASE model, CRP and faecal calprotectin to predict short-term (0.76-0.80 vs 0.74 vs 0.71 vs 0.69, respectively ) and mid/long-term relapse (0.66-0.68 vs 0.61 vs 0.52 vs 0.59, respectively).
Conclusion: In CD patients stopping infliximab, we confirm that the risk of short-term and mid/long-term relapse is associated with specific blood protein profiles showing the potential to guide infliximab withdrawal.
DOI: 10.15468/dl.3x5pjr
title: Occurrence Download

description: A dataset containing 86 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Agathia diversiformis Warren, 1894"
 ]
}

 The dataset includes 86 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0107294-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.10458360
title: Kmerfinder database (2019/01/08 - 17GB) - stable dir

description: Version: 20190108_stable_dirsWebsite: ftp://ftp.cbs.dtu.dk/public/CGE/databases/KmerFinder/version/

Content 20190108_stable_dirs.tar.gz:

bacteria├── bacteria.ATG.comp.b├── bacteria.ATG.length.bp├── bacteria.ATG.name├── bacteria.ATG.seq.b└── bacteria.name

Update: Same KmerFinder version, but the previous database was corrupted and resulted in untar errors. This version should fix that.
DOI: 10.5281/zenodo.10458361
title: Kmerfinder database (2019/01/08 - 17GB) - stable dir

description: Version: 20190108_stable_dirsWebsite: ftp://ftp.cbs.dtu.dk/public/CGE/databases/KmerFinder/version/

Content 20190108_stable_dirs.tar.gz:

bacteria├── bacteria.ATG.comp.b├── bacteria.ATG.length.bp├── bacteria.ATG.name├── bacteria.ATG.seq.b└── bacteria.name
DOI: 10.5281/zenodo.13447056
title: Kmerfinder database (2019/01/08 - 17GB) - stable dir

description: Version: 20190108_stable_dirsWebsite: ftp://ftp.cbs.dtu.dk/public/CGE/databases/KmerFinder/version/

Content 20190108_stable_dirs.tar.gz:

bacteria├── bacteria.ATG.comp.b├── bacteria.ATG.length.bp├── bacteria.ATG.name├── bacteria.ATG.seq.b└── bacteria.name

Update: Same KmerFinder version, but the previous database was corrupted and resulted in untar errors. This version should fix that.
DOI: 10.15468/dl.x27xqp
title: Occurrence Download

description: A dataset containing 3905883 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Corvus corone Linnaeus, 1758",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 3905883 records from 4947 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0107292-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17188/1750034
title: Materials Data on Lu2CdTc by Materials Project

description: Lu2TcCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cd atoms. All Lu–Tc bond lengths are 3.03 Å. All Lu–Cd bond lengths are 3.03 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1750035
title: Materials Data on Mn6OF11 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: 10.17188/1750036
title: Materials Data on CsSr3 by Materials Project

description: CsSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Sr atoms to form CsSr12 cuboctahedra that share corners with four equivalent CsSr12 cuboctahedra, corners with eight equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are eight shorter (4.45 Å) and four longer (4.50 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Cs and eight Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.50 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with four equivalent SrCs4Sr8 cuboctahedra, corners with eight equivalent CsSr12 cuboctahedra, edges with twenty-four SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve SrCs4Sr8 cuboctahedra.
DOI: 10.17188/1750037
title: Materials Data on Cs3InBr6 by Materials Project

description: Cs3InBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.34 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.40 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.71 Å. Br1- is bonded in a linear geometry to five Cs1+ and one In3+ atom.
DOI: 10.17188/1750038
title: Materials Data on La2CdHg by Materials Project

description: La2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2HgCd ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Hg and one Cd atom. The La–Hg bond length is 2.91 Å. The La–Cd bond length is 2.96 Å. Hg is bonded in a linear geometry to two equivalent La atoms. Cd is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1750040
title: Materials Data on LiNiP2O7 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: 10.17188/1750041
title: Materials Data on Cs2InBiI6 by Materials Project

description: Cs2InBiI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent BiI6 octahedra. All Cs–I bond lengths are 4.49 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.25 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.10 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Bi3+ atom.
DOI: 10.17188/1750042
title: Materials Data on KNiIO6 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: 10.17188/1750043
title: Materials Data on Dy7Co6Sn23 by Materials Project

description: Dy7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Sn atoms. There are two shorter (3.57 Å) and four longer (3.58 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.62 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.63 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoDy2Sn4 octahedra, and edges with two equivalent CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoDy2Sn4 octahedra, and edges with two CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoDy2Sn4 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Dy, three Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Dy and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four Sn atoms. The Sn–Sn bond length is 3.20 Å.
DOI: 10.17188/1750044
title: Materials Data on Ca3Sn by Materials Project

description: Ca3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Ca–Sn bond lengths are 3.55 Å. Sn is bonded to twelve equivalent Ca atoms to form a mixture of corner and face-sharing SnCa12 cuboctahedra.
DOI: 10.17188/1750045
title: Materials Data on AgRh by Materials Project

description: RhAg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rh is bonded to six equivalent Rh and six equivalent Ag atoms to form RhAg6Rh6 cuboctahedra that share corners with eighteen equivalent RhAg6Rh6 cuboctahedra, edges with six equivalent RhAg6Rh6 cuboctahedra, edges with twelve equivalent AgAg6Rh6 cuboctahedra, faces with eight equivalent RhAg6Rh6 cuboctahedra, and faces with twelve equivalent AgAg6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Ag bond lengths are 2.89 Å. Ag is bonded to six equivalent Rh and six equivalent Ag atoms to form AgAg6Rh6 cuboctahedra that share corners with eighteen equivalent AgAg6Rh6 cuboctahedra, edges with six equivalent AgAg6Rh6 cuboctahedra, edges with twelve equivalent RhAg6Rh6 cuboctahedra, faces with eight equivalent AgAg6Rh6 cuboctahedra, and faces with twelve equivalent RhAg6Rh6 cuboctahedra. All Ag–Ag bond lengths are 2.78 Å.
DOI: 10.17188/1750046
title: Materials Data on NdGa2Ni3 by Materials Project

description: NdNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Nd–Ni bond distances ranging from 3.08–3.17 Å. There are a spread of Nd–Ga bond distances ranging from 3.26–3.31 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.33 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Nd, three Ni, and four Ga atoms. There are two shorter (2.57 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are one shorter (2.41 Å) and three longer (2.47 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Nd, three Ni, and four Ga atoms. There are two shorter (2.57 Å) and one longer (2.70 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Nd, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.57 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the fourth Ni site, Ni is bonded to four Nd, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiNd4Ga4Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.68 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Nd, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiNd4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd and six Ni atoms. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Nd, six Ni, and two equivalent Ga atoms.
DOI: 10.17188/1750047
title: Materials Data on Li3Cr3(CoO6)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: 10.17188/1750048
title: Materials Data on Li2FePCO7 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: 10.17188/1750049
title: Materials Data on CaNiH3 by Materials Project

description: CaNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Ca–H bond lengths are 2.50 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.77 Å. H1- is bonded to four equivalent Ca2+ and two equivalent Ni1+ atoms to form a mixture of corner, edge, and face-sharing HCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1750050
title: Materials Data on FeSnRh2 by Materials Project

description: Rh2FeSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.72 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.72 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1750051
title: Materials Data on CsK2Fe3P4ClO14 by Materials Project

description: CsK2Fe3P4O14Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.69 Å. Both Cs–Cl bond lengths are 3.88 Å. K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. The K–Cl bond length is 3.10 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.39 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and two longer (2.21 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.70 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 a cornercorner with one FeCl2O4 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeCl2O4 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one K1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Fe2+, and one P5+ atom. Cl1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+, two equivalent K1+, and two equivalent Fe2+ atoms.
DOI: 10.17188/1750053
title: Materials Data on Na(Ti3Se4)2 by Materials Project

description: Na(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.31 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.
DOI: 10.17188/1750054
title: Materials Data on CaGe7N10 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: 10.17188/1750055
title: Materials Data on LiFeSiO4 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