|
fig# |
type |
psymbol |
dE[eV/at] |
dH[eV/at] |
drb |
dri |
nat |
nn_spec |
ch_spec |
stab |
encut |
ext |
| info | - | A4 | cF8 | STABLE | -0.0000 | - | - | 2 | 2 | Si | LT | m245 | - |
| info | 6 | BCr | oC8 | STABLE | -0.5564 | - | 0.07 | 4 | 2:2 | Ca:Si | LT | m245 | - |
| info | 9 | CaSi2 | hR6 | STABLE | -0.3944 | - | 0.16 | 6 | 2:4 | Ca:Si | LT | m245 | - |
| info | - | Cu | cF4 | STABLE | 0.0000 | - | - | 4 | 4 | Ca | LT | m103 | - |
| info | 5 | B3Cr5 | tI32 | STABLE | -0.5106 | - | 0.17 | 16 | 10:6 | Ca:Si | LT | m245 | - |
| info | 11 | Co2Si | oP12 | STABLE | -0.4856 | - | 0.08 | 12 | 8:4 | Ca:Si | LT | m245 | - |
| info | 17 | N2W | hR3 | 0.0007 | -0.3937 | - | 0.00 | 3 | 1:2 | Ca:Si | ? | m245 | - |
| info | - | Mg | hP2 | 0.003002 | 0.0030 | - | - | 2 | 2 | Ca | HT | m103 | - |
| info | 18 | Si2Th | tI12 | 0.0276 | -0.3668 | - | 0.00 | 6 | 2:4 | Ca:Si | HP | m245 | - |
| info | - | Si | cP46 | 0.063726 | 0.0637 | - | 0.01 | 46 | 46 | Si | MS | m245 | - |
| info | 4 | AlB2 | hP3 | 0.0884 | -0.3060 | - | - | 3 | 1:2 | Ca:Si | ? | m245 | - |
| info | 8 | Ca8In3 | aP22 | 0.1240 | -0.2733 | - | 0.07 | 22 | 16:6 | Ca:Si | ? | m245 | - |
| info | 12 | Cu2Mg | cF24 | 0.1581 | -0.2363 | - | - | 6 | 2:4 | Ca:Si | ? | m245 | - |
| info | - | Si | cI16 | 0.166009 | 0.1660 | - | 0.01 | 8 | 8 | Si | HP | m245 | - |
| info | 3 | Al4Ba | tI10 | 0.1741 | -0.0625 | - | 0.20 | 5 | 1:4 | Ca:Si | ? | m245 | - |
| info | 2 | Al14Ca13 | mC54 | 0.1988 | -0.3395 | - | 0.20 | 27 | 13:14 | Ca:Si | ? | m245 | - |
| info | 7 | Ca7Ge | cF32 | 0.2502 | 0.0681 | - | - | 8 | 7:1 | Ca:Si | ? | m245 | - |
| info | - | Sn | tI4 | 0.326364 | 0.3264 | - | - | 4 | 4 | Si | HP | m245 | - |
| info | - | Si | oI4 | 0.338838 | 0.3388 | - | 0.02 | 2 | 2 | Si | HP | m245 | - |
| info | - | C | hP4 | 0.561965 | 0.5620 | - | - | 4 | 4 | Si | ? | m245 | - |
| info | - | Mg | hP2 | 0.594628 | 0.5946 | - | - | 2 | 2 | Si | HP | m245 | - |
| info | - | Cu | cF4 | 0.649407 | 0.6494 | - | - | 1 | 1 | Si | HP | m245 | - |
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