Configuration Set

Ge_AIMD_NVT__CS_5rybguudg8d3_0

Name	Ge_AIMD_NVT
Extended ID	Ge_AIMD_NVT__CS_5rybguudg8d3_0
Description	NVT ab initio molecular dynamics (AIMD) simulations of the bulk supercells performed at 300 K and 0.5x, 0.9x, 1.5x, and 2.0x of the melting point of each element with a time step of 2 fs. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20 000 time steps. A total of 20 snapshots were obtained from the subsequent production run in each AIMD simulation at an interval of 0.1 ps.
Elements	Ge (100.0%)
Number of Configurations	162
Number of Atoms	10,296
Configurations	CO_1109667289518452758 CO_2064541137864344982 CO_1969661600240903772 CO_1812682735325113682 CO_2092244362542804967 CO_1668508998173249046 CO_908525337887149869 CO_1562271876167435007 CO_1238242410047009521 CO_171313538793955019 CO_1780615190395883579 CO_1418841769551956314 CO_633507590977386420 CO_52980964467778158 CO_1719204482763484002 CO_182308511085095525 CO_1357560305205925409 CO_1889060792812454652 CO_1133276476849283243 CO_2049997014176810827 CO_761556136093001668 CO_1649888906799246402 CO_2133823841022193972 CO_1561864731787997073 CO_1468744080548006608 CO_1751095433434667886 CO_551144834149627276 CO_14590998671765909 CO_1917895650542711598 CO_919888250750211429 CO_1502994697703829726 CO_1099691663771819252 CO_313662769530418437 CO_54417697137555797 CO_1272180226034845822 CO_357609080376508336 CO_1562228979317492151 CO_2277495462791989693 CO_991629236393322350 CO_434842293781400662 CO_1749677569296918786 CO_1712425995942127084 CO_48610056048142763 CO_1595708155466757869 CO_476781546172718562 CO_282381707322001042 CO_781064921991136664 CO_628823012713998164 CO_2028286229720712574 CO_1749485577958386236 CO_2154351564028830289 CO_1351390697035894790 CO_514487614168902149 CO_851910917500201553 CO_176296594664852063 CO_668539088299009701 CO_795399070254388330 CO_160394366665623407 CO_716352399434804916 CO_2182974802770983278 CO_226095534445035566 CO_266349530516191503 CO_1539421232035867301 CO_1106190518414044962 CO_443030748227602438 CO_1098597301628466336 CO_1999656263516387661 CO_510375085432358640 CO_1057140396926630409 CO_195979203317379252 CO_1851983358413384126 CO_2226695368821077936 CO_1312134450396464717 CO_1355435697691508262 CO_2054618768273578 CO_1904699173037482481 CO_862152159467780252 CO_1488588360425846417 CO_1478362966628405803 CO_1958985680677369913 CO_2190007396990363728 CO_1000117753057338213 CO_1228789266655783438 CO_111118542233570849 CO_261468287051633448 CO_88830747855291763 CO_1527667572670621584 CO_1288153161866486250 CO_2234014558284714984 CO_233742675281067066
Datasets	DS_ot3m0rxle8fs_0
ColabFit ID	CS_5rybguudg8d3_0
Files	colabfitspec.json

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