vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 22
22:57:55
No title
0
Normal
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122
6
ion
element
atomtype
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
Si 3
N 4
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
66O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
5C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
23.46002000 0.00000000 0.00000000
0.00000000 10.57808000 0.00000000
0.00000000 1.64321125 10.11785387
2510.86653197
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0.28064113 0.16539442 0.15567806
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0.50987222 0.16435937 0.14971080
0.25446155 0.37183519 0.37173638
0.17612939 0.11399110 0.86872310
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0.39284383 0.12368300 0.87321514
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0.25403194 0.87187067 0.87167605
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0.46171095 0.18584088 0.47657832
0.30140144 0.35254362 0.04785855
0.34584705 0.10284548 0.04734321
0.41802665 0.43484532 0.47840899
0.58056734 0.09100196 0.06158778
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0.21094402 0.26854994 0.24485720
0.21886955 0.03119267 0.23887588
0.54655936 0.50556757 0.29216463
0.43889809 0.02817363 0.23367626
0.32385402 0.50752733 0.29052128
0.22807342 0.18065731 0.98724502
0.54215553 0.35073650 0.53556469
0.46214007 0.18533387 0.97416874
0.30160089 0.35250630 0.54827365
0.34568899 0.10254808 0.54714111
0.41862174 0.43464795 0.97716014
0.57992032 0.09151702 0.56089338
0.17945739 0.43590179 0.95718819
0.32740673 0.25948310 0.79083075
0.43660220 0.27819101 0.73418144
0.55454418 0.26922692 0.77187206
0.21103665 0.26851856 0.74477926
0.21890586 0.03116553 0.73875644
0.55098847 0.50132653 0.78350043
0.43896917 0.02841246 0.73383808
0.32408088 0.50756826 0.79051857
0.22777978 0.68059496 0.48801685
0.53288593 0.85186573 0.03964279
0.45981082 0.68403127 0.47796880
0.30085978 0.85246316 0.04835333
0.34570318 0.60105190 0.04796348
0.41675553 0.93642382 0.47706984
0.57888370 0.59992017 0.06497122
0.17914539 0.93664179 0.45719122
0.32622243 0.75917738 0.29192197
0.43373292 0.77672033 0.23526352
0.54984536 0.76533319 0.28189844
0.21043686 0.76805842 0.24527228
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0.44003253 0.52707628 0.23520335
0.32337090 0.00835049 0.29045527
0.22774892 0.68058313 0.98799957
0.53334660 0.85027325 0.53944286
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0.30091441 0.85240665 0.54828397
0.34572528 0.60078240 0.54838544
0.41663579 0.93625005 0.97700709
0.58097537 0.59702792 0.56023928
0.17913831 0.93665796 0.95701037
0.32630031 0.75927046 0.79190125
0.43398269 0.77657067 0.73451789
0.54996657 0.76451055 0.78107847
0.21046662 0.76812703 0.74523780
0.21924528 0.53107567 0.73944131
0.54410986 0.00403048 0.78647209
0.44153198 0.52766735 0.73610208
0.32337842 0.00841704 0.79047233
0.67674140 0.39442158 0.19569460
0.69608950 0.41409964 0.63095109
0.76332460 0.42802194 0.65392937
0.80613829 0.35001667 0.23984675
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0.83161517 0.35900951 0.57099080
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