Plotting a voltage curve from a folder of res files¶
This example will create a hull and plot a voltage curve from the computed phases found inside this directory.
[1]:
# temporarily disables numpy deprecation warnings for CI
import warnings
warnings.filterwarnings("ignore")
[2]:
from matador.hull import QueryConvexHull
from matador.scrapers.castep_scrapers import res2dict
%matplotlib inline
[3]:
cursor, failures = res2dict("LiP_structures/*.res")
hull = QueryConvexHull(
cursor=cursor,
species=['Li', 'P'],
voltage=True,
volume=True,
labels=True,
plot_kwargs={"labels": True}
)
Successfully scraped 6 out of 6 files.
6 structures found within 0.0 eV of the hull, including chemical potentials.
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
Source !?! Pressure Cell volume Hull dist. Space group Formula # fu Prov.
(GPa) (ų/fu) (meV/atom)
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
* P-CollCode150873 0.01 21.2 0.0 Cmca P 4 ICSD
* LiP-ColCode23621 -0.02 173.2 0.0 I41/acd LiP7 8 ICSD
* LiP-CollCode60774 0.02 198.4 0.0 P212121 Li3P7 4 ICSD
* LiP-CollCode182159 -0.02 31.3 0.0 P21/c LiP 8 ICSD
* LiP-CollCode165990 -0.02 58.4 0.0 P63/mmc Li3P 4 ICSD
* Li-bcc 0.01 20.3 0.0 Pm-3m Li 16 AIRSS
Constructing electrode system with active ion: Li
Voltage data:
# Li into P
# Average voltage: 0.96 V
# Q (mAh/g) Voltage (V)
0.00 1.51548488
123.62 1.51548488
370.87 1.19129313
865.37 0.95356375
2596.10 0.89592562
nan 0.00000000
Volume data:
# Reaction 1
# P
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 21.24 1.00
123.62 24.75 1.16
370.87 28.34 1.33
865.37 31.29 1.47
2596.10 58.37 2.75
[4]:
cursor, failures = res2dict("ternary_structures/*.res")
hull = QueryConvexHull(
cursor=cursor,
species="KSnP",
voltage=True,
capmap=True,
hull_cutoff=0.05,
volume=True,
plot_kwargs={"labels": True}
)
Successfully scraped 87 out of 87 files.
87 structures found within 0.05 eV of the hull, including chemical potentials.
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
Source !?! Pressure Cell volume Hull dist. Space group Formula # fu Prov.
(GPa) (ų/fu) (meV/atom)
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
* K-Na-Collo 0.02 73.3 0.0 Im-3m K 1 SWAPS
KSn-LiSn-87104-9995-390 -0.05 573.0 47.5 R3 K8Sn 1 AIRSS
KP-GA-oeaasw-2x57 -0.00 971.6 41.8 P1 K13P 1 GA
KP-GA-oeaasw-2x8 0.01 869.0 27.6 P1 K12P 1 GA
KP-GA-9479c6-10x26 -0.00 804.2 31.9 P1 K11P 1 GA
KP-GA-9479c6-11x21 0.00 721.1 30.0 P1 K10P 1 GA
KP-GA-9479c6-15x19 0.07 632.2 37.3 P1 K9P 1 GA
KP-GA-oeaasw-2x33 0.06 532.6 45.1 P1 K8P 1 GA
KSn-61h5se -0.01 303.5 35.4 Pm K4Sn 2 AIRSS
KP-nt8rkc 0.01 498.1 35.2 Pm K7P 2 AIRSS
KSn-dsjbdt 0.04 510.3 37.4 P2 K7Sn2 1 AIRSS
KP-GA-uynlzz-17x7 -0.05 411.2 26.3 P1 K6P 2 GA
KSn-zm0c2z 0.03 234.3 47.6 Pm K3Sn 2 AIRSS
KP-GA-9479c6-6x14 -0.04 1077.5 29.1 P1 K16P3 1 GA
KSn-qgfvw3 -0.05 367.6 38.1 Pm K5Sn2 1 AIRSS
KP-GA-uynlzz-13x12 0.04 325.5 26.0 P1 K5P 2 GA
KP-GA-9479c6-2x14 0.00 845.8 30.9 P1 K13P3 1 GA
KSn-NaSn-CollCode24146 0.02 137.5 29.2 C2/m K2Sn 2 SWAPS
KP-GA-oeaasw-2x55 -0.01 241.0 17.9 P1 K4P 2 GA
SnK-Ge6Li11-OQMD_7671-CollCode[..] 0.03 720.9 49.2 P2_1/m K11Sn6 2 SWAPS
KSn-oi71y3 -0.00 573.4 39.6 Pm K7Sn4 1 AIRSS
KP-3ledp2 0.05 441.2 43.0 Pbam K7P2 2 AIRSS
SnK-Hg2Na3-OQMD_113254-CollCod[..] 0.01 202.7 38.9 P4_2/mnm K3Sn2 4 SWAPS
KP-GA-0ss21w-10x34 -0.02 144.2 6.2 P1 K3P 6 GA
KP-GA-58d37c-6x1 -0.02 852.1 30.4 P1 K17P6 1 GA
KSn-GA-djgski-1x48 -0.06 1249.9 29.4 P1 K16Sn15 1 GA
* SnK-PbRb-OQMD_25009-CollCode409436 0.00 78.1 0.0 I4_1/acd KSn 16 SWAPS
KP-GA-0ss21w-3x40 0.05 613.5 39.7 Pm K12P5 1 GA
KSn-GA-djgski-2x9 0.02 612.7 44.4 P1 K7Sn8 2 GA
KPSn-GA-qcrtjd-2x45 0.01 917.7 40.4 P1 K15P6Sn2 1 GA
KPSn-GA-qcrtjd-1x26 -0.01 192.0 46.4 P1 K3PSn 3 GA
KPSn-GA-lanh4w-1x8 0.04 894.5 21.1 P1 K16P7Sn2 1 GA
KP-563yvp 0.01 105.8 41.5 Pm K2P 3 AIRSS
KPSn-GA-qcrtjd-2x90 0.03 905.8 26.3 P1 K15P7Sn2 1 GA
KSn-gjx9ke -0.09 192.9 36.5 P-42_1m K2Sn3 2 AIRSS
* PKSn-As4Na8Ti-OQMD_13161-CollC[..] 0.05 441.9 0.0 Fd-3m K8P4Sn 2 SWAPS
KPSn-GA-lanh4w-1x68 -0.00 896.7 43.5 P1 K14P7Sn2 1 GA
KPSn-jw54f0 0.03 370.2 38.3 P6_3mc K6P3Sn 2 AIRSS
KPSn-GA-1vd8ye-10x13 -0.03 880.5 36.0 P1 K15P8Sn2 1 GA
KPSn-GA-lanh4w-1x24 0.03 1116.5 21.7 P1 K20P11Sn4 1 GA
KSn-fh4saz 0.01 109.1 4.7 Pm KSn2 2 AIRSS
KPSn-GA-bb6diz-3x69 0.01 1106.0 33.9 P1 K19P11Sn4 1 GA
PSnK-AsCuLi2-OQMD_8250-CollCod[..] 0.06 131.2 37.7 C2/m K2PSn 2 SWAPS
KSn-GA-djgski-1x28 0.01 2007.5 18.0 P1 K16Sn35 1 GA
* KSn-GA-djgski-1x1 -0.00 508.8 0.0 P-1 K4Sn9 4 GA
KPSn-Na5P3Sn-OQMD_645043-CollC[..] 0.06 278.7 0.9 P2_1/c K5P3Sn 4 SWAPS
KSn-GA-djgski-1x32 0.02 669.0 18.0 P1 K5Sn12 3 GA
KP-GA-0ss21w-1x6 0.02 879.8 37.1 P1 K16P11 1 GA
KPSn-GA-1vd8ye-2x37 0.03 1123.7 30.2 P1 K19P12Sn4 1 GA
KSn-w7kh1d 0.05 229.4 48.4 P-1 K2Sn5 1 AIRSS
KP-GA-oeaasw-1x78 -0.01 215.3 1.9 P-1 K4P3 2 GA
KPSn-k59adg 0.00 377.8 35.3 P1 K5P3Sn3 1 AIRSS
KSn-vyba43 0.02 141.6 44.2 P4mm KSn3 2 AIRSS
KSn-NaSn-CollCode247416 0.02 1207.6 48.1 P2/m K8Sn25 1 SWAPS
* KP-NaP-CollCode56530 -0.00 267.4 0.0 C2/m K5P4 1 SWAPS
KSn-yw4pdz -0.00 284.2 23.2 P1 K2Sn7 1 AIRSS
KPSn-GA-1vd8ye-5x39 -0.02 224.0 43.1 P1 K3P2Sn2 1 GA
SnK-Hg11K3-OQMD_22903-CollCode[..] 0.03 444.2 48.7 Immm K3Sn11 1 SWAPS
SnK-Hg19Rb5-OQMD_18639-CollCod[..] 0.01 782.8 41.9 P-1 K5Sn19 1 SWAPS
KSn-0qfc4j -0.01 168.7 36.5 C2 KSn4 2 AIRSS
KP-GA-0cpkk9-1x111 0.03 455.1 39.3 P1 K8P7 1 GA
KPSn-6xk4ia -0.05 320.4 48.3 Cmc2_1 K4P3Sn3 2 AIRSS
KP-GA-scno1g-2x41 -0.02 914.8 28.0 P1 K16P15 1 GA
* KSn-NaSn-CollCode248167 0.06 744.4 0.0 R-3m K3Sn17 2 SWAPS
KSn-NaSn-CollCode28123 0.03 996.8 5.4 Pm-3n K4Sn23 2 SWAPS
KSn-okzema -0.01 252.0 38.9 Pm KSn6 1 AIRSS
* KP-GA-scno1g-3x2 0.05 57.4 0.0 P1 KP 8 GA
KPSn-GA-qcrtjd-1x19 -0.03 160.9 21.7 P-1 K2P2Sn 2 GA
KP-GA-scno1g-2x42 0.07 884.8 24.2 P1 K15P16 1 GA
* KPSn-KSbSn-OQMD_6395-CollCode33933 0.07 90.4 0.0 P6_3mc KPSn 2 SWAPS
KP-GA-scno1g-2x26 -0.01 428.4 41.7 P1 K7P8 1 GA
KSn-NaSn-CollCode248189 0.00 713.3 17.6 R-3m KSn17 2 SWAPS
KPSn-GA-bb6diz-2x74 0.06 537.2 43.3 Cm K5P6Sn6 1 GA
KP-GA-0ss21w-15x38 0.08 289.3 17.4 P1 K4P5 2 GA
* Sn-CollCode40039 0.02 36.4 0.0 Fd-3m Sn 2 ICSD
* KP-GA-0ss21w-17x39 0.01 147.8 0.0 P1 K2P3 4 GA
* PKSn-As2NaSn2-OQMD_14824-CollC[..] 0.04 134.2 0.0 R-3m KP2Sn2 1 SWAPS
KP-GA-0ss21w-17x13 -0.05 575.7 33.5 P1 K7P12 1 GA
KP-chpvm6 0.05 94.1 44.6 P2_1 KP2 2 AIRSS
* KP-Cs3P7-OQMD_57401-CollCode62259 -0.00 294.8 0.0 P4_1 K3P7 4 SWAPS
* P3Sn4-CollCode15014 -0.00 165.1 0.0 R-3m P3Sn4 3 ICSD
PSn-AsGe-OQMD_3671-CollCode17033 -0.00 45.2 13.1 I4mm PSn 1 SWAPS
KP-NaP5-OQMD_16845-CollCode99177 0.01 143.0 49.6 Pnma KP5 4 SWAPS
PSn-As2Si-OQMD_4706-CollCode24801 -0.02 64.6 16.7 Pa3 P2Sn 4 SWAPS
* KP-LiP-ColCode23621 0.01 229.8 0.0 I4_1/acd KP7 8 SWAPS
* P3Sn-OQMD_3387-CollCode16293 0.06 85.4 0.0 R-3m P3Sn 2 ICSD
* P-CollCode150873 -0.01 21.2 0.0 Cmce P 4 ICSD
Constructing electrode system with active ion: K
2 starting point(s) found.
P3Sn P3Sn4
------------------------------
Reaction 1, P3Sn:
P3Sn ---> 0.25 P3Sn4 + 0.321 KP7 ---> 0.25 P3Sn4 + 0.321 K3P7 ---> 0.429 K3P7 + Sn ---> 0.5 KP2Sn2 + 0.286 K3P7 ---> 0.286 K3P7 + KPSn ---> KPSn + 0.667 K2P3 ---> KSn + K2P3 ---> 3.0 KP + KSn ---> 0.75 K5P4 + KSn ---> 0.75 K8P4Sn + 0.25 KSn
------------------------------
Reaction 2, P3Sn4:
P3Sn4 ---> 0.429 K3P7 + 4.0 Sn ---> 1.5 KP2Sn2 + Sn ---> 3.0 KPSn + Sn ---> 0.059 K3Sn17 + 3.0 KPSn ---> 0.111 K4Sn9 + 3.0 KPSn ---> 3.0 KPSn + KSn ---> 4.0 KSn + K2P3 ---> 3.0 KP + 4.0 KSn ---> 0.75 K5P4 + 4.0 KSn ---> 0.75 K8P4Sn + 3.25 KSn
Voltage data:
# K into P3Sn
# Average voltage: 0.54 V
# Q (mAh/g) Voltage (V)
0.00 1.56802407
40.71 1.56802407
122.13 1.24812250
162.84 1.11280248
171.89 0.88411300
235.21 0.86120500
295.52 0.65211200
379.96 0.34951250
506.61 0.31951625
601.60 0.25383000
791.58 0.10594250
nan 0.00000000
Voltage data:
# K into P3Sn4
# Average voltage: 0.52 V
# Q (mAh/g) Voltage (V)
0.00 1.11280248
60.70 1.11280248
70.81 0.88411300
141.63 0.86120500
149.96 0.85902800
162.61 0.60875939
188.84 0.46219000
283.26 0.34951250
330.47 0.31951625
365.87 0.25383000
436.69 0.10594250
nan 0.00000000
Volume data:
# Reaction 1
# P3Sn
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 85.43 1.00
40.71 115.13 1.35
122.13 136.05 1.59
162.84 162.75 1.90
171.89 151.36 1.77
235.21 174.68 2.04
295.52 188.94 2.21
379.96 225.84 2.64
506.61 250.38 2.93
601.60 278.65 3.26
791.58 350.94 4.11
Volume data:
# Reaction 2
# P3Sn4
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 165.13 1.00
60.70 271.93 1.65
70.81 237.76 1.44
141.63 307.71 1.86
149.96 315.10 1.91
162.61 327.85 1.99
188.84 349.40 2.12
283.26 460.08 2.79
330.47 484.62 2.93
365.87 512.90 3.11
436.69 585.18 3.54
Plotting ternary hull...
Showing plot...
