CRYSTAL DATA AND REFINEMENT
Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving Inorganic Structures
... single crystal data to solve the crystal structures of inorganic, extended solids called “Single Crystal Automated Refinement ...using data mining and machine-learning methods ...
39
Rietveld refinement of the crystal structures of Rb2XSi5O12 (X = Ni, Mn)
... 5. Refinement Crystal data, data collection and structure refinement details are summarized in Table ...diffraction data were collected at 293 K using CuK X-rays over the range ...
9
Rietveld refinement of the crystal structures of Rb2X Si5O12 (X = Ni, Mn)
... 5. Refinement Crystal data, data collection and structure refinement details are summarized in Table ...diffraction data were collected at 293 K using CuK X-rays over the range 10–80 /2 ...
11
New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K
... 4. Refinement Crystal data, data collection and structure refinement details are summarized in Table 2. Unlike the two previous refine- ments in space group Imam, the unit cell was ...
5
Sr3Al10SiO20 from single crystal data
... Single crystals of tristrontium decaaluminum silicon icosa- oxide were synthesized by local flux growth with H 3 BO 3 as mineralizer. Lattice parameters and refinement data indicate no significant ...
14
2,4,6 Triisopropylbenzenesulfonamide from single crystal data
... An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of ...
7
Reinvestigation of Na3P based on single crystal data
... Refinement . Refinement of F 2 against ALL reflections. The weighted R -factor wR and goodness of fit S are based on F 2 , conventional R -factors R are based on F , with F set to zero for negative F 2 . ...
6
Reinvestigation of the crystal structure of Ca2Ce8(SiO4)6O2 apatite by Rietveld refinement
... 5. Refinement Details of the data collection and structure refinement are summarized in Table 3 and Fig. 3. The occupancies of the Si and O atoms were fixed to unity in agreement with the general ...
9
Refinement of lithium tetrahydroxoborate with low temperature CCD data
... Δρ max = 0.28 e Å −3 Δρ min = −0.30 e Å −3 Special details Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are ...
6
Refinement of Mg alloys crystal structure via Nb-based heterogeneous substrates for improved performances
... structure develops in response to the high flow rates. Solidification begins as soon as the molten metal reaches the relatively cold mould walls. This results in a very fine microstructure and a high volume fraction of ...
9
Rietveld refinement of a natural cobaltian mansfieldite from synchrotron data
... diffraction data yielded, in the best case, a not satisfactorily R F index of ...X-ray data collection. S3. Refinement Structural data were refined employing the Rietveld method and starting ...
7
R Phase Structure Refinement Using Electron Diffraction Data
... single crystal R-phase while the remaining probes orig- inate from boundary regions between the different structural domains and could thus be ignored for the present investiga- ...
6
Refinement of ferrous sulfate heptahydrate (melanterite) with low temperature CCD data
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of ...
7
Rietveld refinement of Ba5(AsO4)3Cl from high resolution synchrotron data
... /m crystal structure of Ba 5 (PO 4 ) 3 (OH) (Chengjun et ...1969) refinement of the structure of Ba 5 (AsO 4 ) 3 Cl. The crystal structure of witherite (de Villiers et ...for refinement of the ...
10
Crystal structure of Na2HfSi2O7 by Rietveld refinement
... de Lorraine, BP 20, F-54501 Vandoeuvre les Nancy cedex, France. *Correspondence e-mail: [email protected] The structure of triclinic disodium hafnium disilicate, Na 2 HfSi 2 O 7 , has been determined by laboratory ...
8
Crystal Structure Refinement-A Crystal Log Rap Hers Guide to SHELXL
... standard refinement 10.1.1 Anisotropic displacement parameters 10.1.2 Multiple discrete sites 10.1.3 Hydrogens 10.1.4 Solvent 10.1.5 Standard uncertainties 10.2 Stages of a typical refinem[r] ...
232
Extraction of Abstraction Invariants for Data Refinement
... 3.3 Refinement between conjoined machine is not proved In this case, we have to prove refinement of the generated B machine (see our first example in sections 2.3 and 4), with some abstraction invariants. However, when the ...
20
Similarity-aware query refinement for data exploration
... many data exploration problems where finding an optimal solution involves inspecting and examining a huge search space, possibly exponential, in a brute-force ...
156
CiteSeerX — Forward simulation for data refinement of classes
... impli
ation: lass re nement follows from simulation of methods of the re ned. lass[r] ...
20
Visualization of Adaptive Mesh Refinement Data with VisIt
... – Mark picked points in 2D/3D visualization view (existing VisIt capability) and spreadsheet to indicate correlation – Double precision data available in spreadsheet plots.. Basic Em[r] ...
19