vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 24 
  11:49:05 
 
 
  structure opt. (SiCONB) B(O)3  Si24B2C7N8O31H29   + 2*B, modify job 1772
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        1.11000000      0.73000000      0.75000000      0.77000000      0.82000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.16000000       0.00000000       0.00000000 
            0.00000000      10.16000000       0.00000000 
            0.00000000       0.00000000      10.16000000 
    
       1048.77209600 
    
            0.09842520       0.00000000       0.00000000 
            0.00000000       0.09842520       0.00000000 
            0.00000000       0.00000000       0.09842520 
    
   
   
           0.46843183       0.67109082       0.88462166 
           0.78781333       0.58464188       0.70215905 
           0.37365299       0.43480338       0.04899691 
           0.23285315       0.74582521       0.23958417 
           0.68803332       0.80933003       0.03051182 
           0.24801526       0.12713706       0.47666943 
           0.56300272       0.42125117       0.30793986 
           0.53474362       0.09613900       0.93377511 
           0.06223951       0.49537018       0.52738566 
           0.44889567       0.02129111       0.67635282 
           0.21808709       0.22830802       0.96632214 
           0.97430088       0.15251006       0.86777393 
           0.85364509       0.87047177       0.40393319 
           0.58056952       0.14628709       0.20558074 
           0.97835342       0.68231247       0.05141144 
           0.87894154       0.37919465       0.71654485 
           0.60697261       0.26821174       0.70839800 
           0.17280140       0.06604267       0.19758628 
           0.55446906       0.79217120       0.53073957 
           0.02816397       0.97659071       0.62274410 
           0.49245736       0.86283902       0.25284109 
           0.02993524       0.71570114       0.75309564 
           0.84507928       0.57047509       0.30640359 
           0.88092345       0.14077431       0.16840627 
           0.62036597       0.68551805       0.94929409 
           0.27056116       0.08058535       0.32373441 
           0.23864293       0.09485336       0.05522120 
           0.35154135       0.31499291       0.93440149 
           0.52108020       0.40285209       0.68888572 
           0.61255632       0.79075539       0.17401498 
           0.53360096       0.63771908       0.56698134 
           0.41486300       0.05423957       0.83133576 
           0.48102062       0.14409656       0.07734124 
           0.85115249       0.72967154       0.32765163 
           0.61266718       0.22382250       0.86339355 
           0.54862256       0.14135188       0.62773606 
           0.05416919       0.65851757       0.90408208 
           0.13339126       0.17235415       0.83982274 
           0.20991254       0.47610537       0.46942195 
           0.43028073       0.46034154       0.39592827 
           0.86636265       0.72212672       0.74634570 
           0.10868939       0.72032536       0.13932701 
           0.75408784       0.29728595       0.64918323 
           0.91182077       0.30280788       0.85532954 
           0.70049518       0.50395203       0.34634548 
           0.46459055       0.80079016       0.39770107 
           0.50527684       0.87064526       0.66609202 
           0.97926220       0.87052882       0.50924967 
           0.34993854       0.84558722       0.17715508 
           0.55058461       0.00842216       0.28065892 
           0.07456635       0.61262088       0.63672340 
           0.00470908       0.36731747       0.61165477 
           0.96711999       0.51318629       0.39882523 
           0.31809669       0.27115868       0.49035962 
           0.95107856       0.10046716       0.02144501 
           0.35459359       0.58600799       0.97550975 
           0.85910303       0.80338766       0.03832304 
           0.32861043       0.01315181       0.56640419 
           0.11004555       0.86301354       0.72588360 
           0.57510422       0.25476910       0.33230626 
           0.72319774       0.16820196       0.12118504 
           0.09119786       0.11153421       0.53695161 
           0.24046205       0.39894296       0.14912109 
           0.53680359       0.45035047       0.12969844 
           0.65516040       0.95987650       0.93292504 
           0.87228668       0.03318767       0.31663074 
           0.13192888       0.35835370       0.06140686 
           0.90311279       0.04419523       0.73881975 
           0.71135459       0.87902459       0.51522499 
           0.88104374       0.54528636       0.12698315 
           0.55939189       0.56121150       0.70708268 
           0.32143105       0.40112821       0.45048816 
           0.26001050       0.61633561       0.95695441 
           0.89646728       0.89533692       0.01988512 
           0.29259341       0.92003607       0.55457931 
           0.16179746       0.90085418       0.80344246 
           0.52933070       0.21991625       0.41488857 
           0.71525066       0.21914958       0.03475620 
           0.04506644       0.19853443       0.56032026 
           0.21340527       0.46603764       0.21866535 
           0.65050815       0.91842008       0.83257088 
           0.78859958       0.08763781       0.36178040 
           0.09703722       0.43650100       0.99440944 
           0.82414384       0.09831396       0.68912339 
           0.75478612       0.86551259       0.61354255 
           0.92067686       0.44686393       0.11102675 
           0.74840819       0.01320979       0.93779279 
           0.95662826       0.07141106       0.37405110 
           0.04813675       0.32447883       0.11896086 
           0.85904472       0.95682360       0.78415599 
           0.67632313       0.98176640       0.51509630 
           0.78554695       0.54658315       0.07529228 
           0.40700315       0.80180689       0.86744166 
           0.79753609       0.58188145       0.55565933 
           0.29808390       0.61948862       0.26544090 
           0.10576020       0.93802562       0.19538243 
           0.92420248       0.27114379       0.21832530 
           0.18149182       0.80294456       0.36331209 
           0.07439112       0.16908588       0.22501900 
           0.61203457       0.39249801       0.07756311 
           0.56406095       0.55354991       0.11327090 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
          37 
          38 
          39 
          40 
          41 
          42 
          43 
          44 
          45 
          46 
          47 
          48 
          49 
          50 
          51 
          52 
          53 
          54 
          55 
          56 
          57 
          58 
          59 
          60 
          61 
          62 
          63 
          64 
          65 
          66 
          67 
          68 
          69 
          70 
          71 
          72 
          73 
          74 
          75 
          76 
          77 
          78 
          79 
          80 
          81 
          82 
          83 
          84 
          85 
          86 
          87 
          88 
          89 
          90 
          91 
          92 
          93 
          94 
          95 
          96 
          97 
          98 
          99 
         100 
         101 
  
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   structure opt. (SiCONB) B(O)3  Si24B2C7N
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
      244
       -1
       -1
       385.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           0.00000001
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       50
       50
       50
      100
      100
      100
    F  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.75000000      0.77000000      0.82000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000     14.00100000     12.01100000     10.81100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
         6.23032928
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       60
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       101 
         6 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   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
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    C    4
    C    4
    C    4
    C    4
    C    4
    C    4
    C    4
    B    5
    B    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
    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
   
      24Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      31O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       8N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2B      10.81100000      3.00000000  PAW_PBE B 06Sep2000                   
      29H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.16000000       0.00000000       0.00000000 
           0.00000000      10.16000000       0.00000000 
           0.00000000       0.00000000      10.16000000 
   
      1048.77209600 
   
           0.09842520       0.00000000       0.00000000 
           0.00000000       0.09842520       0.00000000 
           0.00000000       0.00000000       0.09842520 
   
  
  
          0.46843183       0.67109082       0.88462166 
          0.78781333       0.58464188       0.70215905 
          0.37365299       0.43480338       0.04899691 
          0.23285315       0.74582521       0.23958417 
          0.68803332       0.80933003       0.03051182 
          0.24801526       0.12713706       0.47666943 
          0.56300272       0.42125117       0.30793986 
          0.53474362       0.09613900       0.93377511 
          0.06223951       0.49537018       0.52738566 
          0.44889567       0.02129111       0.67635282 
          0.21808709       0.22830802       0.96632214 
          0.97430088       0.15251006       0.86777393 
          0.85364509       0.87047177       0.40393319 
          0.58056952       0.14628709       0.20558074 
          0.97835342       0.68231247       0.05141144 
          0.87894154       0.37919465       0.71654485 
          0.60697261       0.26821174       0.70839800 
          0.17280140       0.06604267       0.19758628 
          0.55446906       0.79217120       0.53073957 
          0.02816397       0.97659071       0.62274410 
          0.49245736       0.86283902       0.25284109 
          0.02993524       0.71570114       0.75309564 
          0.84507928       0.57047509       0.30640359 
          0.88092345       0.14077431       0.16840627 
          0.62036597       0.68551805       0.94929409 
          0.27056116       0.08058535       0.32373441 
          0.23864293       0.09485336       0.05522120 
          0.35154135       0.31499291       0.93440149 
          0.52108020       0.40285209       0.68888572 
          0.61255632       0.79075539       0.17401498 
          0.53360096       0.63771908       0.56698134 
          0.41486300       0.05423957       0.83133576 
          0.48102062       0.14409656       0.07734124 
          0.85115249       0.72967154       0.32765163 
          0.61266718       0.22382250       0.86339355 
          0.54862256       0.14135188       0.62773606 
          0.05416919       0.65851757       0.90408208 
          0.13339126       0.17235415       0.83982274 
          0.20991254       0.47610537       0.46942195 
          0.43028073       0.46034154       0.39592827 
          0.86636265       0.72212672       0.74634570 
          0.10868939       0.72032536       0.13932701 
          0.75408784       0.29728595       0.64918323 
          0.91182077       0.30280788       0.85532954 
          0.70049518       0.50395203       0.34634548 
          0.46459055       0.80079016       0.39770107 
          0.50527684       0.87064526       0.66609202 
          0.97926220       0.87052882       0.50924967 
          0.34993854       0.84558722       0.17715508 
          0.55058461       0.00842216       0.28065892 
          0.07456635       0.61262088       0.63672340 
          0.00470908       0.36731747       0.61165477 
          0.96711999       0.51318629       0.39882523 
          0.31809669       0.27115868       0.49035962 
          0.95107856       0.10046716       0.02144501 
          0.35459359       0.58600799       0.97550975 
          0.85910303       0.80338766       0.03832304 
          0.32861043       0.01315181       0.56640419 
          0.11004555       0.86301354       0.72588360 
          0.57510422       0.25476910       0.33230626 
          0.72319774       0.16820196       0.12118504 
          0.09119786       0.11153421       0.53695161 
          0.24046205       0.39894296       0.14912109 
          0.53680359       0.45035047       0.12969844 
          0.65516040       0.95987650       0.93292504 
          0.87228668       0.03318767       0.31663074 
          0.13192888       0.35835370       0.06140686 
          0.90311279       0.04419523       0.73881975 
          0.71135459       0.87902459       0.51522499 
          0.88104374       0.54528636       0.12698315 
          0.55939189       0.56121150       0.70708268 
          0.32143105       0.40112821       0.45048816 
          0.26001050       0.61633561       0.95695441 
          0.89646728       0.89533692       0.01988512 
          0.29259341       0.92003607       0.55457931 
          0.16179746       0.90085418       0.80344246 
          0.52933070       0.21991625       0.41488857 
          0.71525066       0.21914958       0.03475620 
          0.04506644       0.19853443       0.56032026 
          0.21340527       0.46603764       0.21866535 
          0.65050815       0.91842008       0.83257088 
          0.78859958       0.08763781       0.36178040 
          0.09703722       0.43650100       0.99440944 
          0.82414384       0.09831396       0.68912339 
          0.75478612       0.86551259       0.61354255 
          0.92067686       0.44686393       0.11102675 
          0.74840819       0.01320979       0.93779279 
          0.95662826       0.07141106       0.37405110 
          0.04813675       0.32447883       0.11896086 
          0.85904472       0.95682360       0.78415599 
          0.67632313       0.98176640       0.51509630 
          0.78554695       0.54658315       0.07529228 
          0.40700315       0.80180689       0.86744166 
          0.79753609       0.58188145       0.55565933 
          0.29808390       0.61948862       0.26544090 
          0.10576020       0.93802562       0.19538243 
          0.92420248       0.27114379       0.21832530 
          0.18149182       0.80294456       0.36331209 
          0.07439112       0.16908588       0.22501900 
          0.61203457       0.39249801       0.07756311 
          0.56406095       0.55354991       0.11327090 
  
 
 
  
       7.39    7.44
       7.52    7.57
   
        496.52398090 
     -12212.14808869 
      -6929.09995299 
        991.53319206 
      15406.00767857 
     -15051.58823465 
         -0.00960196 
       -271.69396175 
      19523.64451800 
       1953.16952948 
       1953.17913144 
       1953.17273013 
   
  
  
       8.40    8.45
       8.40    8.45
   
       -539.44800375 
       -539.41003833 
       -539.43534861 
   
  
  
       8.31    8.36
       8.31    8.36
   
       -734.48622712 
       -734.42986693 
       -734.46744039 
   
  
  
       8.33    8.38
       8.33    8.39
   
       -738.48235937 
       -738.42595973 
       -738.46355949 
   
  
  
       8.30    8.35
       8.51    8.56
   
       -738.60111707 
       -738.54471754 
       -738.58231723 
   
  
  
       8.10    8.15
       8.43    8.48
   
       -660.74906187 
       -660.69268932 
       -660.73027102 
   
  
  
       8.72    8.77
       9.05    9.10
   
       -658.77098433 
       -658.71472807 
       -658.75223224 
   
  
  
       8.32    8.37
       8.64    8.69
   
       -658.24904274 
       -658.19278727 
       -658.23029091 
   
  
  
       8.36    8.41
       8.69    8.74
   
       -658.22240060 
       -658.16629034 
       -658.20369718 
   
  
  
       8.35    8.41
       8.68    8.74
   
       -658.23671851 
       -658.18074696 
       -658.21806132 
   
  
  
       8.17    8.22
       8.50    8.55
   
       -658.24366849 
       -658.18771128 
       -658.22501608 
   
  
  
       8.20    8.25
       8.53    8.58
   
       -658.24600511 
       -658.19003701 
       -658.22734908 
   
  
  
       8.86    8.91
       9.19    9.24
   
       -658.24649628 
       -658.19056064 
       -658.22785107 
   
  
  
       8.31    8.36
       8.63    8.68
   
       -658.24653321 
       -658.19060785 
       -658.22789142 
   
  
  
       8.11    8.16
       8.44    8.49
   
       -658.24651825 
       -658.19059777 
       -658.22787809