| 1 |
+ |
<OOPSE version=4> |
| 2 |
+ |
<MetaData> |
| 3 |
|
#include "metals.md" |
| 4 |
|
|
| 5 |
|
|
| 8 |
|
nMol = 1372; |
| 9 |
|
} |
| 10 |
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|
| 9 |
– |
initialConfig = "./Au_bulk.in"; |
| 11 |
|
targetTemp = 400.0; |
| 12 |
|
targetPressure = 1.0; |
| 13 |
|
|
| 30 |
|
useInitialTime="false"; |
| 31 |
|
tauThermostat = 1E3; |
| 32 |
|
tauBarostat = 5E3; |
| 33 |
+ |
</MetaData> |
| 34 |
+ |
<Snapshot> |
| 35 |
+ |
<FrameData> |
| 36 |
+ |
Time: 0 |
| 37 |
+ |
Hmat: {{ 28.5445, 0, 0 }, { 0, 28.5445, 0 }, { 0, 0, 28.5445 }} |
| 38 |
+ |
Thermostat: 0 , 0 |
| 39 |
+ |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 40 |
+ |
</FrameData> |
| 41 |
+ |
<StuntDoubles> |
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| 1414 |
+ |
</StuntDoubles> |
| 1415 |
+ |
</Snapshot> |
| 1416 |
+ |
</OOPSE> |
