Crystal structure construction

1. The MultiShifter software package is a suite of command line tools to manipulate and create crystal structures for slab model calculations.


Materials Modeling interfaces


Crystal structure analysis 

1. ISODISTORT is a user-friendly internet-based tool for exploring the structural distortion modes of crystalline materials induced by irreducible representations of the parent space-group symmetry. 

Numba translates Python functions to optimized machine code at runtime using the industry-standard LLVM compiler library. Numba-compiled numerical algorithms in Python can approach the speeds of C or FORTRAN.

You don't need to replace the Python interpreter, run a separate compilation step, or even have a C/C++ compiler installed. Just apply one of the Numba decorators to your Python function, and Numba does the rest.

from numba import jit
import random

def monte_carlo_pi(nsamples):
    acc = 0
    for i in range(nsamples):
        x = random.random()
        y = random.random()
        if (x ** 2 + y ** 2) < 1.0:
            acc += 1
    return 4.0 * acc / nsamples

Figure 1. Battery view. 


Table 1. Declared characteristics.

Capacity 220 mAh
Nom. voltage  3.7 V
Min. voltage 3.0 V
Max. voltage  4.2 V
Resistance ? mOhm
Mass 7.5  g
Connector JST-PHR 2.0 plug   



Figure 2. Galvanostatic charge-discharge curves (22 mA) at room temperature. 


Figure 3. Galvanostatic charge-discharge curves (22 mA) at different temperatures. Charge is performed at room temperature.


Figure 1. LTO battery from China

Table 1. Declared characteristics.

Capacity 1500 mAh
Nom. voltage  2.4 V
Min. voltage 1.9 V
Max. voltage  2.8 V
Resistance 20 mOhm
Mass 39  g


Measured characteristics


Figure 1. Galvanostatic charge-discharge curves depending on current rate. At 2C polarization is ~0.2V, corresponding to ~70 mOhm. The capacity at 2C is less than 1400 mAh.


Figure 2. Galvanostatic discharge (150 mA) curves at different temperatures.


Figure 3. Cycling at 1 C (1400 mA) charge/discharge.