/
prototypeLibrary.yaml
90 lines (90 loc) · 1.96 KB
/
prototypeLibrary.yaml
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- name: FCC
origin: https://www.oqmd.org/materials/prototype/A1_Cu
POSCAR: |
A1_Cu
1.0
0.00000 1.80750 1.80750
1.80750 0.00000 1.80750
1.80750 1.80750 0.00000
Cu
1
Direct
0.00000 0.00000 0.00000
- name: BCC
origin: https://www.oqmd.org/materials/prototype/A2_W
POSCAR: |
W
1.0
-1.58250 1.58250 1.58250
1.58250 -1.58250 1.58250
1.58250 1.58250 -1.58250
W
1
Direct
0.00000 0.00000 0.00000
- name: HCP
origin: https://www.oqmd.org/materials/prototype/A3_Mg
POSCAR: |
Mg
1.0
3.20900 0.00000 0.00000
-1.60450 2.77907 0.00000
0.00000 0.00000 5.21100
Mg
2
Direct
0.33333 0.66667 0.25000
0.66667 0.33333 0.75000
- name: Diamond
origin: https://www.oqmd.org/materials/prototype/C(cF8)
POSCAR: |
Si
1.0
0.000000 2.732954 2.732954
2.732954 0.000000 2.732954
2.732954 2.732954 0.000000
Si
2
Direct
0.500000 0.500000 0.500000
0.750000 0.750000 0.750000
- name: DHCP
origin: https://www.oqmd.org/materials/prototype/La
POSCAR: |
Nd
1.0
3.68789 0.00000 0.00000
-1.84394 3.19380 0.00000
0.00000 0.00000 11.88128
Nd
4
Direct
0.00000 0.00000 0.00000
0.33333 0.66667 0.25000
0.00000 0.00000 0.50000
0.66667 0.33333 0.75000
- name: Sn_A5
origin: https://www.oqmd.org/materials/prototype/A5_Sn
POSCAR: |
Sn
1.0
-2.91550 2.91550 1.59100
2.91550 -2.91550 1.59100
2.91550 2.91550 -1.59100
Sn
2
Direct
0.00000 0.00000 0.00000
0.75000 0.25000 0.50000
- name: SC
origin: http://crystallography.net/cod/1512532.html
POSCAR: |
Po1
1.0
3.345000 0.000000 0.000000
0.000000 3.345000 0.000000
0.000000 0.000000 3.345000
Po
1
direct
0.000000 0.000000 0.000000