./Job.xml output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)

Status: finished
<?xml version='1.0'?>
<!DOCTYPE MDRESULTS PUBLIC "-//MD//DTD MDRESULTS 1.0" "http://materialsdesign.com/DTD/mdresults_1_0.dtd">

<MDRESULTS>
  <System id="initial">
    <Date>30 Jun 2025 15:05:19 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date>30 Jun 2025 15:05:19 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.541663</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.379000</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">395661172.373 -460697440.387 411848613.530
-458691916.704 -876700352.976 38463079.211
-145973473.804 -281346322.426 695057207.948
538554734.806 422950619.634 582604629.992
-231423107.881 -795619895.495 601728730.829
-441143584.475 628230293.787 -831074689.181
784661141.083 -449308930.900 23708154.970
139885276.909 52644996.686 157003854.062
189808491.453 413137878.755 -18407842.379
340079516.007 305555858.317 413066252.910
-558323468.256 -637111898.670 -369947493.719
566703692.218 -481755439.062 505248716.495
20198488.524 -71124464.911 -105648122.601
142893562.434 185439314.857 92468966.968
-157147105.754 572362134.039 633888735.608
-10385747.646 324178578.233 -633100851.304
59735955.423 765537040.246 718335607.843
47702813.324 -101064068.468 -438851557.409
375605935.540 583464140.142 345308202.753
-378399343.527 -351539651.340 -125058726.822
231279856.190 123841087.442 2865033.833
278409662.747 167031472.479 391291995.777
-26716440.495 -494862968.849 -140888038.750
406046920.018 403969770.489 425672401.776
496438737.457 -73559743.669 -173119669.374
-29223345.099 313577953.050 -115890618.555
71410968.294 -279484050.434 -372239520.786
-213445020.577 555888189.497 413925763.060
-300756926.646 80650702.406 -239087073.385
81939967.631 -171543900.766 120904427.763
-46270296.407 -714181308.785 509116512.169
-51928738.228 -124557345.901 -29366596.791
149125011.021 -415788035.051 40969983.816
-168177486.012 102854714.614 248398433.343
-477028133.237 27146195.570 -28005705.720
-50567847.157 264370996.964 117896142.238
-82441348.552 75207138.123 578880086.009
-6088196.896 92397341.122 256062398.847
-310856170.908 194320919.741 171687152.458
199621232.332 -97769279.560 391435247.468
-489491030.412 -77499165.190 -336713101.253
278123159.363 416146164.280 -40540228.741
325467843.458 446730400.450 566345562.989
78215423.648 139956902.755 -152634677.467
-646494884.474 -268382044.330 -739894987.438
367225711.577 -318949891.487 -248255181.652
178061852.737 596213540.700 800633704.703
537193843.735 -73201614.440 461342073.000
-409986341.539 -164882697.104 -220392727.623
-193676287.128 -115604115.172 -30799113.707
384917295.498 378112840.144 57945309.278
340366019.391 -67972927.694 240304712.764
259786942.830 547866094.764 -251406718.868
-257566541.610 137879753.225 -251406718.868
462989467.454 -288867036.238 172761540.145
265445384.651 -578450330.934 161014901.429
256850283.151 227483686.360 -621998845.200
134656590.163 -245318521.972 -224045645.761
-252481106.556 245390147.818 -120044917.613
185510940.703 -125989862.817 -10743876.875
425672401.776 -108226653.051 164023186.954
-551160883.672 -116463625.322 55653282.211
66253907.394 172904791.837 412349994.451
352685664.874 337286108.020 424812891.626
-526879721.936 197042701.882 443220734.005
215450544.261 -3079911.371 34380405.999
254056875.164 208073082.140 325611095.149
172976417.683 598505567.767 -511050410.007
639762054.966 86380770.073 63030744.332
-301759688.488 258282800.068 205064796.615
-134298460.934 373385534.319 -261004582.210
-149554766.096 222111747.923 -363357915.903
478818779.383 -189235484.686 -276690642.447
131361801.255 -401319614.193 -544428054.164
280128683.047 -61168472.340 120403046.843
339434883.395 -34810161.074 21201250.366
319737775.791 -6446326.125 -266233268.955
377253329.994 66253907.394 -95692130.031
-424741265.780 71410968.294 -673139699.123
-21129624.520 219962972.548 518642749.665
304051715.554 431975476.209 -672351814.819
536764088.660 369231235.261 442647727.238
-548295849.839 -762528754.721 -439496190.021
744693919.109 -353043794.103 -503959451.270
416002912.589 -183935172.095 -60094084.653
-120259795.151 -354762814.403 -111091686.884
-156502473.142 -123626209.905 -241522352.143
-173907553.679 484405595.358 182932410.253
-24352787.583 123053203.138 -441215210.321
-430041578.372 327544992.987 229847339.273
361638895.603 -325825972.687 -231064978.652
-416934048.584 84733375.619 608676437.875
-308062762.921 -32231630.624 -227913441.435
314938844.121 37603569.061 -299324409.729
137521623.996 -24066284.199 205709429.228
-506896110.949 -122480196.372 -111378190.268
-612329356.012 250547208.718 -461413698.846
825058118.132 -497226621.761 -667194753.919
-650935686.916 485265105.508 588263071.813
-40325351.203 46771677.328 298178396.196
-198045463.724 251335093.022 -273610731.076
-49421833.624 77499165.190 -108155027.205
-1126101548.161 781437978.020 11675012.871
112452577.955 -124199216.672 -309781783.221
249186317.647 -81581838.402 323462319.774
-767685815.621 -227626938.052 -20484991.908
843752463.894 -279269172.897 363859296.823
527954109.623 180425505.649 -162304166.654
460697440.387 394085403.764 99989680.781
-465997752.979 -364718806.973 -169036996.162
-727073961.034 -236078787.860 -217885823.019
541706272.023 72055600.906 539844000.031
987290658.940 -202701143.703 -149841269.479
24710916.812 -98772041.401 -150199398.708
74562505.510 -136303984.617 96050259.260
-324178578.233 68832437.844 -1289265.225
152992806.696 178061852.737 -239660080.152
-509976022.319 -178992988.733 617271539.375
-135659352.005 -407336185.243 -107725272.130
-102424959.539 133725454.167 -97124646.947
-524587694.869 150414276.246 -374531547.852
-99416674.014 -749349599.088 -339076754.166
-681734800.623 124557345.901 120761176.072
434052625.738 -72771859.365 444724876.767
-35311541.995 115962244.401 -842964579.589
354762814.403 -536907340.352 -867317367.172
-641337823.574 792038603.203 633244102.995
-230133842.656 -460625814.542 191169382.524
-42689004.115 -534185558.210 -472444079.104
-138596011.684 -116535251.168 -426818415.309
177273968.433 -145472092.884 -262365473.280
41256487.199 -292519954.375 -132149685.559
182932410.253 40182099.511 -28148957.412
-845829613.423 393584022.843 138381134.146
-134011957.551 -859796653.360 -501810675.895
-94546116.497 -10314121.800 -332558802.195
228629699.894 221825244.540 -813239853.569
-503959451.270 -203918783.082 155284833.762
209648850.748 -753074143.071 788314059.220
-159009377.746 -395876049.910 8308598.116
1165137634.139 42259249.041 -276260887.372
256062398.847 109515918.276 -726357702.576
-224188897.452 47846065.015 -325181340.074
170469513.079 337859114.787 205136422.461
70336580.606 -115245985.943 252767609.939
-835873620.852 -41542990.582 -102496585.385
-13680536.554 164954322.950 19410604.220
-525447205.019 62600989.257 86882150.993
-62959118.486 4154299.058 45768915.486
-731872892.705 208860966.444 -332988557.270
295170110.671 390862240.702 54650520.369
209648850.748 -356696712.240 78287049.494
467931650.816 62744240.948 1074387.687
239158699.231 -12391271.329 177632097.662
-451242828.738 -303980089.708 39322589.361
-265015629.576 -358845487.615 -254558256.085
-426531911.926 -318233633.029 405617164.943
664258094.240 -67614798.465 28650338.333
-294525478.059 565199549.455 -319952653.329
-275114873.838 412063491.068 249616072.722
-49135330.240 23779780.816 -1155826274.181
-339005128.320 909934745.442 887802359.080
453105100.729 -1113925154.370 73631369.515
683453820.923 -159510758.666 -176772587.512
-323748823.158 284641111.334 -794259004.424
-491210050.712 25140671.887 617199913.529
-181285015.799 459336549.317 604092383.742
-298679777.117 97554402.022 104788612.451
8523475.654 209648850.748 -85521259.923
-168607241.087 -86380770.073 175125193.058
226910679.594 174910315.520 541276516.948
-139598773.525 767614189.775 -211654374.432
-45267534.565 -397451818.518 -263224983.430
-261147833.901 -195825062.503 -196469695.115
583679017.680 -121692312.068 237153175.548
-18837597.454 -399743845.585 429325319.913
31157242.937 -66898540.007 -375749187.231
151775167.317 -46055418.870 198761722.182
487413880.882 -405044158.176 840959055.906
-269599683.709 -31300494.628 -166816594.941
-303120579.558 -103069592.151 -708522866.964
105648122.601 -243527875.827 24567665.120
-179565995.499 -519359008.123 -189020607.149
16617196.233 155284833.762 43763391.803
310139912.450 14754924.241 -133510576.630
-192960028.670 -246321283.814 -729724117.330
-155213207.917 44193146.878 695272085.485
-426317034.388 -6947707.046 13823788.245
389071594.556 -46700051.482 264657500.347
104860238.297 1001830705.643 236795046.319
176127954.899 -222899632.227 394586784.685
175411696.441 269957812.938 417435429.505
15041427.625 710027009.726 261362711.439
-174050805.370 59664329.578 234144890.023
-80435824.869 85091504.848 -42330874.886
-407336185.243 -308993898.917 -468218154.200
-683382195.077 -253268990.860 -401247988.347</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2444.410</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.145</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.25814 1.00019 1.17657 0.08875 -0.27424 -0.12083</PropertyValue>
      <PropertyValue dimensions="6 6" property="elastic constant matrix" type="float" units="GPa">5.891 9.294 7.481 0.768 -0.415 -5.932
9.294 10.605 11.215 1.728 1.785 -6.290
7.481 11.215 8.809 7.616 -1.967 -4.239
0.768 1.728 7.616 15.811 -3.766 6.920
-0.415 1.785 -1.967 -3.766 11.749 5.132
-5.932 -6.290 -4.239 6.920 5.132 22.027</PropertyValue>
      <PropertyValue dimensions="6 6" property="elastic compliance matrix" type="float" units="GPa">-0.569260 0.311106 0.272117 -0.200835 -0.120774 0.079129
0.311106 -0.213868 0.050777 -0.023353 0.030175 0.032788
0.272117 0.050777 -0.297828 0.127934 -0.002993 -0.009022
-0.200835 -0.023353 0.127934 0.061642 0.068873 -0.071546
-0.120774 0.030175 -0.002993 0.068873 0.131351 -0.076723
0.079129 0.032788 -0.009022 -0.071546 -0.076723 0.114686</PropertyValue>
      <PropertyValue property="Mechanical stability" type="float" units="">0</PropertyValue>
      <PropertyValue property="Voigt bulk modulus" type="float" units="GPa">9.032</PropertyValue>
      <PropertyValue property="Reuss bulk modulus" type="float" units="GPa">5.346</PropertyValue>
      <PropertyValue property="Hill bulk modulus" type="float" units="GPa">7.189</PropertyValue>
      <PropertyValue property="Voigt shear modulus" type="float" units="GPa">9.739</PropertyValue>
      <PropertyValue property="Reuss shear modulus" type="float" units="GPa">-2.527</PropertyValue>
      <PropertyValue property="Hill shear modulus" type="float" units="GPa">3.606</PropertyValue>
      <PropertyValue property="Voigt Youngs modulus" type="float" units="GPa">21.491</PropertyValue>
      <PropertyValue property="Reuss Youngs modulus" type="float" units="GPa">-8.997</PropertyValue>
      <PropertyValue property="Hill Youngs modulus" type="float" units="GPa">6.247</PropertyValue>
      <PropertyValue property="Voigt longitudinal modulus" type="float" units="GPa">22.016</PropertyValue>
      <PropertyValue property="Reuss longitudinal modulus" type="float" units="GPa">1.978</PropertyValue>
      <PropertyValue property="Hill longitudinal modulus" type="float" units="GPa">11.997</PropertyValue>
      <PropertyValue property="Voigt Poisson's ratio" type="float" units="">0.1034</PropertyValue>
      <PropertyValue property="Reuss Poisson's ratio" type="float" units="">0.7805</PropertyValue>
      <PropertyValue property="Hill Poisson's ratio" type="float" units="">0.2851</PropertyValue>
      <PropertyValue property="Voigt Pughs ratio" type="float" units="">0.9274</PropertyValue>
      <PropertyValue property="Reuss Pughs ratio" type="float" units="">-2.1160</PropertyValue>
      <PropertyValue property="Hill Pughs ratio" type="float" units="">1.9936</PropertyValue>
      <PropertyValue property="speed of sound, transverse" type="float" units="m/s">1433</PropertyValue>
      <PropertyValue property="speed of sound, longitudinal" type="float" units="m/s">2614</PropertyValue>
      <PropertyValue property="speed of sound" type="float" units="m/s">1598</PropertyValue>
      <PropertyValue property="Debye temperature" type="float" units="K">227.1</PropertyValue>
      <PropertyValue property="Melting temperature (Lindemann)" type="float" units="K">87.9</PropertyValue>
      <PropertyValue property="Grueneisen parameter" type="float" units="">1.6841</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_+e1">
    <Date>30 Jun 2025 19:09:18 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_+e1">
    <Date>30 Jun 2025 19:09:18 GMT</Date>
    <System>0.005_+e1</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.617194</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.399600</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">435955521.344 -263153357.584 298321647.888
-140187103.234 233428631.564 90391817.439
-234690458.033 -16115815.312 149125011.021
745336413.636 -17834835.612 454465991.800
466316327.636 -307919511.229 238872195.848
-174182653.942 -388498587.789 -37245439.832
-4703786.890 -394157029.610 92683844.506
-151590222.968 -573006766.651 147191113.183
-264053491.348 -8165346.425 -111449816.114
-360837470.094 96909769.410 206067558.457
-32356352.246 273753982.768 353330297.486
-452775122.952 99058544.785 -371093507.252
-42334082.014 252839235.785 109874047.505
216374196.959 332916931.424 155213207.917
-245167074.288 52716622.532 450598196.125
-164418732.670 -55581656.365 567563202.368
-13897552.176 93328477.118 -469937174.500
107688211.991 235076026.019 -302834076.175
412721664.885 191670763.445 366509453.119
-232979990.072 200122613.253 310354789.987
-537514556.478 211081367.665 297175634.354
234690458.033 217957448.865 7592339.658
144106925.643 -417650307.043 541133265.256
211456601.574 -293737593.754 -223759142.377
-23376395.455 -240304712.764 75923396.581
672285177.838 54793772.061 459766304.392
565737277.820 66253907.394 475022609.554
-208605821.640 -632742722.074 -226194421.135
8908687.292 -27504324.799 -445441135.225
114031197.343 -90606694.977 -333418312.345
-95714936.270 -161874411.579 122265318.834
407590261.005 -113383713.951 185009559.782
-198057935.886 259786942.830 197902212.032
-64855243.489 616268777.533 -28292209.103
80890880.616 57372302.511 -57515554.203
-584196077.890 748991469.859 185439314.857
383643709.562 530389388.381 75780144.890
578637057.020 -7305836.275 -21344502.058
587759552.807 20914746.983 -186800205.928
-405309637.058 155786214.683 -60022458.807
77897561.685 -248684936.727 211224619.357
-62075733.054 -323104190.545 -193461409.591
-65995555.463 -365363439.586 -643343347.257
-125077969.586 -602659866.825 19553855.912
46752790.911 311142674.291 27289447.262
-119875296.207 594637772.092 -59306200.348
-357915420.662 522510545.340 -179351117.962
147100244.573 -326040850.224 99631551.551
123723849.118 307346504.462 692980058.419
424980018.599 483904214.437 67328295.081
203331878.763 430471333.447 212800387.965
468668221.082 227412060.515 -480108044.608
137051245.307 684886337.840 -126777747.122
-701576941.656 -134584964.317 212012503.661
317149267.612 99345048.168 -157075479.908
-79964377.137 -296244498.359 -282778839.342
210031211.607 128854896.651 -4440802.442
548703867.717 524229565.640 108441530.589
219082437.896 134728216.009 -578521956.780
-299545701.522 58088560.969 629949314.087
127501132.530 7878843.041 565414426.993
135697124.839 -46843303.174 261505963.130
-42832968.502 -89030926.368 -200838871.711
708561352.493 -455253876.104 -680087406.169
-187082433.142 -164238064.491 220750856.852
513853083.029 497799628.528 78860056.260
99706028.177 -165455703.870 87670035.298
621826373.014 255346140.389 -142965188.279
219652593.883 -259572065.293 -86595647.610
177318511.869 -72055600.906 362641657.444
140757259.221 419584204.880 109229414.893
-194565730.467 37890072.445 -109014537.355
215091345.989 -671993685.590 -240089835.227
405665984.549 -35025038.612 -427033292.847
-437594719.806 246607787.197 267379282.489
209247247.125 -64821390.477 528168987.161
401461084.147 93543354.656 213803149.807
746690534.105 274899996.301 -322101428.704
181737220.766 65537648.936 -524086313.948
69630299.878 200122613.253 -289798172.234
356204952.702 718263981.997 -583249262.605
273888682.119 -467573521.587 -267450908.334
90227184.898 310641293.371 36385929.682
144249464.640 38821208.441 28507086.641
617835281.107 150342650.400 322244680.395
513568005.036 298464899.579 720556009.064
118378636.742 -102424959.539 -287649396.859
-469095838.072 -138596011.684 473017085.870
843902129.840 629161429.783 -351181522.111
-619403210.070 -271605207.393 -457832406.554
-839625959.940 -102926340.460 739250354.826
-463821895.195 378041214.298 73416491.977
-289567971.754 596356792.392 1172443470.414
-227420969.202 -49565085.315 -345881209.520
-555902087.049 -54077513.603 -494075084.545
93933198.812 -8308598.116 -1035136723.955
548418789.724 -292448328.529 -644131231.562
-191572411.537 162304166.654 274756744.609
-463679356.198 27575950.645 230635223.577
149879755.008 -99273422.322 -830931437.490
-116668168.782 -241593977.989 -324679959.154
433888705.892 -212872013.811 -287291267.630
-357416534.173 60094084.653 -74849008.894
39269493.585 -1933897.837 286933138.400
-140115833.736 -288652158.700 403110260.339
-590396524.246 -41829493.966 -91251327.589
1333594852.932 -246464535.506 145328841.192
-972329765.848 -634175238.991 -150414276.246
-926432208.917 -117824516.393 17619958.075
170405370.530 157576860.829 -330338400.974
894075856.671 -112166074.572 -306057239.237
-747118151.095 -482614949.212 -463061093.300
-76187093.725 -182216151.795 -485981363.966
-536516783.501 369804242.027 1010282555.452
54592435.728 -87956538.681 -340366019.391
292988907.674 -47989316.707 -433980999.892
-549986718.687 484548847.049 -145185589.500
67492214.928 -145543718.729 -196827824.345
-373095823.808 -236150413.706 26143433.728
234761727.531 -396520682.522 -698495248.548
-562530150.395 -208789340.598 124772223.438
420846387.696 -10672251.029 -351396399.649
58298449.642 70408206.452 247180793.964
385639255.516 357914351.619 -267880663.409
-342307400.525 686820235.677 462631338.225
-337318535.642 -266663024.030 -264800752.039
-826654911.242 -377683085.069 505606845.724
-171830760.497 165742207.254 -240304712.764
-763153788.221 491138424.866 753862027.375
-285291801.854 -168392363.550 -471011562.187
-257282889.006 576731310.634 13465659.016
305033452.894 1211193053.009 62600989.257
-774129290.966 786666664.766 -2005523.683
-395260637.792 -483689336.899 -590268595.496
-134699351.862 -568494338.364 -370233997.102
258423200.980 -1037070621.792 197758960.340
-648552434.891 750065857.546 -264800752.039
-600017906.522 -209433973.211 -150915657.167
300187127.007 -212084129.507 127207502.197
152160378.955 194320919.741 -584968282.905
499456644.364 199263103.103 511336913.390
265478881.315 -802997357.616 -179565995.499
-495037935.467 -232998876.489 -272034962.468
-121942111.659 127995386.501 -241522352.143
38628068.100 -522295667.802 -349963882.732
-483919893.726 -57372302.511 55868159.748
-103055694.599 -162375792.500 -231064978.652
-177175972.872 -112237700.418 -6661203.662
188864170.600 -324679959.154 334492700.033
439732804.756 230348720.194 291373940.842
-169621406.048 -178849737.041 87670035.298
337175996.645 -392079880.081 497513125.145
698726161.722 -317660626.262 -791966977.357
-1028917747.530 7592339.658 424239884.859
-504516778.747 -118182645.622 -517568361.978
791020162.072 -30727487.862 -663183706.553
-212525644.049 -98270660.481 -78072171.956
96498900.752 -244100882.593 553882665.814
234832997.029 -490565418.099 301329933.413
140614720.224 -378470969.373 141317793.825
-196347467.926 551447387.056 365578317.123
47465485.894 -239087073.385 214304530.727
155082428.387 -417077300.276 -39537466.899
-115314048.314 -251693222.251 93543354.656
-4632517.392 -374674799.544 498945642.061
160356371.264 -216453306.102 379115601.985
327625883.867 183218913.637 -82226471.014
-90654801.888 174050805.370 -123482958.213
-36775061.143 -5371938.437 -121907189.605
-764009022.201 503959451.270 -287434519.321
29077955.323 658671278.265 272464717.543
113532310.855 -24281161.737 208144707.986
-3848552.910 -63961880.327 -144755834.425
-126075742.563 32446508.162 178921362.887
334111408.216 180353879.803 226624176.210
293060177.173 -91322953.435 -120546298.534
80534533.124 98557163.864 240662841.993
-176178199.896 -13895414.091 -256205650.539
-291420978.711 84088743.006 -213086891.348
-506013438.212 -51140853.924 -140458283.675
227349699.704 -265302132.959 407980817.856
-228347472.680 -712748791.868 -312073810.287
-303322984.934 58518316.044 -569425474.359
170975526.517 -12892652.250 114458101.639
-32712699.738 -211726000.278 -48490697.628
95144780.283 58446690.198 8451849.808
349576889.356 -11102006.104 50281343.774
-286645922.322 234503019.252 34881786.920
489478914.597 -147978997.488 182431029.333
426833025.556 -368729854.340 -114243224.101
-87020057.473 83372484.548 187229961.003
172044568.992 408267321.239 249401195.185
-277024540.046 240233086.918 243098120.752
-582913226.920 -38677956.749 147047861.492
307314076.841 -315153721.658 -22204012.208
-232196025.591 -151560289.779 253985249.318
-386351950.499 -10815502.721 -86738899.302</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2456.630</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.202</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.30376 1.05774 1.24336 0.08871 -0.28618 -0.14191</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_-e1">
    <Date>30 Jun 2025 19:09:24 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_-e1">
    <Date>30 Jun 2025 19:09:24 GMT</Date>
    <System>0.005_-e1</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.451197</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.344900</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-234817597.087 -245103644.435 217814197.173
-164343523.651 172260159.224 50424595.465
-166575082.667 -384201037.039 134799841.855
-519953250.693 -405760416.635 -164882697.104
-273258000.780 391578499.160 -143681446.738
524272397.176 24567665.120 345952835.366
465316047.692 -27432698.953 400101974.814
369359010.011 417936810.426 300613674.954
299532808.547 139169018.450 570070106.972
-420108981.178 -434195877.430 -227841815.590
-142675805.465 -53074751.761 -194177668.049
-300468623.618 -188089471.153 -404614403.101
200912297.201 327186863.758 78358675.340
244751633.997 194607423.124 -87884912.835
441488756.265 335423836.028 -171973655.841
345099803.935 577948950.013 -195466933.274
267427153.029 737101579.451 208359585.523
-209910519.039 294883607.288 232210992.185
-587547893.141 -107438768.747 375176180.465
131661981.935 -121835563.759 -407622688.626
376125672.833 456829644.713 70408206.452
383756164.952 145615344.575 264227745.272
364967877.754 138309508.300 341225529.541
537805722.820 129642780.955 227125557.131
127918721.651 34666909.382 -117323135.472
-64067339.487 -313577953.050 97339524.485
99988241.065 -396162553.293 -125273604.359
-82999598.235 162733921.729 405903668.326
-3239359.862 -290084675.617 177345594.278
14901055.364 -251191841.331 -81868341.785
-188314786.628 -165455703.870 621927219.354
-265339565.562 -233858386.639 306988375.233
-347691291.825 -510334151.549 27289447.262
-210054490.589 323032564.699 390862240.702
-428675288.368 61311724.032 84518498.081
-122735745.872 121978815.451 156717350.679
-366479579.023 -22275638.054 325539469.304
-73497475.974 177273968.433 352542413.182
-9430136.486 -83587362.085 96336762.643
-280672535.574 -376823574.919 71052839.065
94373350.638 -121763937.913 315583476.733
-19436159.170 276189261.526 -133152447.401
285423596.705 81868341.785 314652340.737
197672937.340 -483187955.978 239516828.460
297445221.081 97626027.868 -86595647.610
-177948835.071 109659169.968 -251764848.097
-77888608.231 -57443928.357 196541320.961
-275705517.120 255059637.006 271318704.009
84871228.377 47487935.786 -161802785.733
287727141.495 471083188.033 93400102.964
-338549098.437 76782906.731 -573221644.188
691135422.942 236508542.935 157720112.521
-270378569.792 -116678502.859 -56441166.515
-26346793.542 -119471910.847 217097938.715
353666111.125 302547572.792 298464899.579
528951472.532 -140744787.059 282492335.959
-14037226.067 -268238792.638 -205709429.228
422124582.870 -158006615.904 -988723175.856
-164271537.877 -82799477.781 293952471.292
12957439.447 -36529181.374 -397523444.364
348987035.769 -18479468.224 -10528999.337
-263395949.645 204849919.078 157863364.212
142171905.042 -54435642.832 -230348720.194
372022483.675 302189443.563 438779931.563
-128350636.299 161301404.812 426460286.080
113233623.611 33162766.620 -28363834.949
-27426580.163 377683085.069 22777018.974
296797349.108 225836291.906 -275473003.067
550547204.943 286002002.405 -71339342.448
-262604106.123 -223472638.994 330051897.591
26922679.740 429468571.605 107653646.285
-292262245.302 173262921.066 -46198670.561
367271422.544 241164222.914 -266663024.030
266635309.507 135372848.621 -325396217.612
-21883675.510 30655862.016 168535615.241
82999598.235 -103212843.843 71769097.523
481800790.100 -87956538.681 -123769461.597
362880290.287 -152777929.158 -31157242.937
8134392.542 46198670.561 -1217639.379
61331880.049 -310784545.062 -668197515.761
-205447401.008 -275759506.451 913874166.962
49742170.321 -319809401.637 -531320524.377
107042846.986 -406691552.631 -1719020.300
224451645.530 140171780.292 82871103.627
206383216.079 149912895.325 -157003854.062
-244823619.771 141461045.517 -21344502.058
239136743.570 283351846.109 -373242282.627
72129746.254 262222221.589 545932196.927
-235105540.186 -378112840.144 -639833680.812
612023056.541 833438342.094 -199979361.561
404128139.193 -250260705.335 -345021699.370
73137547.100 24997420.195 161086527.275
-258932831.614 -113598591.489 -254128501.010
136629000.390 -16330692.850 -232640747.260
78752437.527 24854168.503 91967586.047
-74721234.144 167461227.554 786809916.458
-79112366.401 33449270.003 1035351601.493
-558897554.809 168392363.550 -769834590.996
61547837.373 -29939603.558 -75350389.815
-237840999.625 115245985.943 -95119123.264
-510307156.883 289869798.080 -533684177.290
-84079384.855 144111201.813 -155213207.917
147066937.722 22920270.666 -708451241.118
37792531.720 263511486.814 -142607059.050
393258287.213 259142310.218 -110160550.889
14829069.589 107582020.439 -133224073.246
712155269.156 -24496039.274 262293847.434
86598886.970 -560472243.630 75565267.352
151314098.430 -37030562.295 -164667819.566
148146724.343 21057998.674 -244244134.285
135261270.671 123912713.288 -193891164.666
-441272798.941 137020243.075 -228987829.123
-359928.874 127852134.809 71625.846
-327535274.907 -215164040.877 470223677.883
143971.549 -82871103.627 -13107529.787
-41031891.582 216596557.794 353831678.407
-64067339.487 -98843667.247 157648486.675
98548525.571 -351611277.186 -232569121.414
-568255705.520 324608333.308 37460317.370
-144403464.058 208717714.753 -163736683.571
66874784.701 394300281.302 131290175.409
-152969771.248 -12749400.558 -195753436.657
-33833314.111 -114171598.255 -306486994.312
238488871.597 -328476128.983 -473590092.637
-125831134.184 -389286472.094 -263797990.197
-91925834.298 -130932046.180 -357054841.469
-262604106.123 219461591.627 -7807217.196
-210990305.660 111306564.422 265087255.422
-289094871.215 299969042.342 111378190.268
-627571983.877 -183290539.482 -120832801.918
17636514.803 -271820084.930 -116248747.784
-404991968.490 -700572398.077 -198976599.720
193713719.731 -719553247.222 -18407842.379
-309250888.132 -280343560.584 177488845.970
2303544.791 -324536707.462 -127923760.655
-377637374.102 929202097.970 225693040.215
-874267233.791 -336713101.253 -1008133780.077
-49166284.123 -217957448.865 372454398.323
260228575.558 321027041.016 -553667788.277
-789396005.414 -338503747.399 738032715.446
-24835092.273 245748277.047 -1104971923.641
517217791.255 -451027951.200 515276334.911
-156785017.307 -278839417.822 -167461227.554
-380516805.090 -269384806.172 145758596.267
-31025868.898 28292209.103 -163450180.187
270234598.242 166601717.404 50424595.465
-514554317.591 117394761.318 206927068.607
250438510.198 -133797080.013 -319809401.637
165495296.047 260932956.364 -16402318.695
490295111.515 6804455.354 62815866.794
-98044625.148 -321170292.708 -49206956.086
-88830445.986 -116177121.938 -237869434.006
259004817.388 -21559379.595 -389859478.860
-19940059.593 81868341.785 95692130.031
95597108.808 -227483686.360 -348388114.124
-91709876.974 -452532093.963 -580885609.692
-59028335.258 182574281.024 -28292209.103
-217541011.158 23851406.662 -14038665.783
-417589479.063 73488117.823 78716804.569
53557416.380 119042155.772 -300040668.188
-74145347.946 257638167.455 -316299735.191
-196593150.719 -287935900.242 150056147.017
-76664850.061 81868341.785 202987647.086
129070494.046 -299396035.575 95047497.418
-137636801.236 -16617196.233 -21487753.749
-111074050.370 9812740.879 -59521077.886
-125111276.437 503672947.886 162805547.575
-104739302.196 160370268.816 -90033688.210
59604221.456 -251979725.635 -31085617.091
184139611.695 10385747.646 172761540.145
54925146.100 -385347050.573 -166601717.404
66082941.179 178921362.887 -25427175.270
-43119479.048 -51498983.153 10170870.108
427307558.648 -339578135.087 381407629.052
-80336124.571 419226075.651 -190596375.757
20587931.566 29653100.174 495221098.078
291398416.005 18980849.145 311930558.596
139076516.730 -25498801.116 667696134.840
-69610244.140 -75565267.352 10958754.412
-167006997.315 -122408570.526 331842543.737
239280715.119 -294668729.750 67256669.236
-16268785.083 -103570973.072 106579258.597
-269802683.594 -49565085.315 -19124100.837
-104883273.745 -308993898.917 -92898722.043
-166935011.541 114816230.868 -159367506.975
-475897956.574 43262010.882 -433264741.434
-149082539.414 -285572247.330 -236651794.627
15260984.237 146618106.417 134871467.700
71337902.733 122695073.909 106149503.522
8350349.866 180640383.187 209147469.828
-72489675.128 161587908.196 -104860238.297
308171101.512 58733193.582 4942183.362
96748881.203 74061124.590 189593613.916
-148506653.216 -150987283.013 -71697471.677
-28218423.684 -308564143.842 -33950650.924
432058619.779 -267880663.409 238370814.927
-330414705.895 -158722874.362 -38248201.674</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2432.190</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.115</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.24485 0.95305 1.14644 0.09350 -0.27632 -0.09254</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_+e2">
    <Date>30 Jun 2025 19:09:35 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_+e2">
    <Date>30 Jun 2025 19:09:35 GMT</Date>
    <System>0.005_+e2</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.680812</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.380700</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">420157211.647 66209363.958 228844577.431
1432516.917 4703786.890 499876778.057
-10743876.875 107474403.496 142177303.975
-119901665.922 1496659.465 -449667060.129
-79862818.102 -417710529.769 397738321.902
141031290.442 -164775080.161 -80722328.252
163879935.262 -313371984.200 253125739.168
-461986705.612 207465509.667 -373958541.086
-6517951.971 -106761708.513 47702813.324
261792466.514 276525653.558 534615313.285
101708701.081 304320757.910 715900329.085
359704997.765 428472224.018 3438040.600
-262150595.743 -250084669.674 -326327353.608
-152061670.700 -527750635.205 -382195513.356
-106865761.980 201265063.311 -49350207.778
-150199398.708 -67634753.924 52358493.303
394801662.223 419634806.224 26644814.649
-237224801.394 -45113592.449 230850101.115
-395446294.835 -651046867.333 -334994080.953
411275606.764 499171566.371 273825608.613
482901452.595 552267342.634 225549788.523
466284256.362 -46253904.422 185797444.087
217384442.098 497603637.408 138309508.300
-510190899.857 61790655.060 545072686.777
531248898.531 -92792886.838 -3724543.983
70193328.915 72053462.821 39895596.128
231351482.035 -161710491.733 21989134.670
-86165892.535 -221291792.345 103427721.381
-116750128.705 -118093558.749 -157648486.675
151631915.625 424196054.118 -56584418.207
-6732829.508 100561262.157 291015811.613
-80650702.406 -6770602.342 -137808127.380
346239338.749 485416553.192 -76854532.577
61884730.798 191144794.547 173907553.679
-320382408.404 -108472176.473 132221311.405
43333636.728 -324703834.436 12319645.483
-188734103.766 361265087.084 -132006433.867
148122249.179 282227213.425 303621960.479
-302619198.638 -192783993.009 276189261.526
-54435642.832 -95287319.280 155857840.529
-562979148.235 20454346.023 -78788430.415
-473518466.791 214236112.009 -193103280.361
193962790.511 -69416491.383 136232358.771
-198045463.724 -306458842.861 157361983.292
159510758.666 -373167093.307 -230348720.194
489347778.720 549060215.209 459909556.083
134298460.934 266476654.292 -1790646.146
511408539.236 485060205.700 569640351.897
-281274696.580 284650376.369 56727669.898
150127772.863 23590203.950 31658623.857
-445656012.763 -488766219.613 133725454.167
563910284.230 27082409.369 -327330115.449
-246607787.197 193069071.002 126133114.509
672065311.436 -228775089.670 -234288141.714
-75350389.815 490262879.079 -186083947.470
172546662.608 -529817450.657 -546433577.848
22132386.362 359839697.117 151631915.625
-224045645.761 -165915392.135 -296459375.896
-179136240.424 -277095809.545 40468602.895
651651945.374 454129243.420 686533732.294
-486052989.812 -206681545.185 121907189.605
274756744.609 373167093.307 717547723.539
-209505599.057 -142253918.686 -331126285.278
490851921.482 228703820.172 329550516.670
-129141400.034 -171260604.510 294525478.059
74419253.819 221291792.345 -267164404.951
249902576.106 -23661473.449 -143251691.663
266018391.418 -79465490.649 5944945.204
175698199.824 248445471.212 -83515736.239
162805547.575 -195777311.939 23278399.895
-266591398.184 161282874.743 -330839781.895
73129988.594 -75331859.745 -68187805.231
289153539.621 467812987.102 -332558802.195
545144312.623 120374182.696 -147835745.796
311500803.521 -997772.977 -297820266.967
129427903.417 8409800.804 31300494.628
441143584.475 131706032.932 -37746820.753
-202772769.549 -64000009.509 24424413.428
622070471.045 -252365293.621 -403181886.185
-26859692.187 -188650362.105 -281489574.117
-45768915.486 -217229430.939 -559111352.560
-45554037.949 -567732823.774 -10600625.183
-137521623.996 136979975.809 -101064068.468
382052261.665 20668154.519 -332916931.424
-338288869.862 -307670424.332 479749915.379
-366652704.811 -215518962.979 -18551094.070
156215969.758 371955511.835 179279492.116
31300494.628 225924309.737 68832437.844
792181854.895 350931009.825 86022640.843
-187516464.387 -333897599.721 746771068.638
645563748.478 2351893.445 -23779780.816
133940331.705 22449891.977 -414427143.980
389859478.860 345657066.947 625651763.337
15041427.625 192142567.524 -163736683.571
277550152.597 49175953.854 -199692858.178
-37030562.295 -105336318.546 -564268413.460
-240376338.610 -132489997.413 -92612218.660
-432978238.051 150022294.005 301115055.875
268525296.022 58939875.127 102926340.460
-97482776.176 21594657.997 -142177303.975
-214591034.111 434815209.370 403611641.260
-244459011.822 16035637.126 36385929.682
225191659.294 -16320715.120 -85163130.694
-293594342.063 42904238.000 121262556.993
-258211174.222 -85951014.998 148408752.563
224117271.606 31857465.758 -465782875.441
-60523839.728 -361621434.576 -830716559.952
368514976.802 -195919850.936 -236150413.706
-334134570.803 -29434302.814 54435642.832
111879571.189 -29576841.811 -347528603.974
-343947311.682 181167064.779 -191384260.061
-219676469.165 9763921.273 -87168654.377
-301115055.875 156650357.351 122551822.217
185510940.703 -51955464.290 -4798931.671
-121477434.530 107545672.995 -136733739.692
-262293847.434 27937643.349 -112166074.572
-220177850.086 -78966604.160 348459739.970
-322173054.550 280944362.455 277621778.442
-87598409.452 -395331907.290 -265731888.034
-499733526.365 -127429863.031 17046951.308
96623266.027 -768213922.603 -722633158.593
28650338.333 -110752800.420 -223902394.069
-103570973.072 356204952.702 254415004.393
-477314636.620 510645955.604 464708487.754
120331420.997 -240819634.890 -127923760.655
226480924.519 263198257.368 231351482.035
59950832.961 339884237.582 282563961.805
212155755.353 99492219.682 -232569121.414
261505963.130 -297051269.080 -203417402.161
-612400981.858 -644703881.981 -466642385.591
-377683085.069 58868605.629 15900937.775
157505234.983 -268543469.744 -107223891.210
-176987465.049 226138118.232 -165598955.562
-602230111.750 337175996.645 -159940513.741
-217026312.869 -320142586.542 -81295335.019
170111383.850 -775697219.929 -492069560.862
48060942.553 -192712723.510 316228109.346
-80507450.714 282369752.422 -3223163.062
-9239734.112 387492262.473 -771911740.525
419942334.109 243884223.318 284497859.642
-852920572.160 227349699.704 -444653250.921
155069956.225 -203403148.261 317230871.187
56226288.978 33781742.213 80292573.177
228414822.356 834352017.063 -246178032.122
-313219823.821 -249514513.687 -255489392.081
-422807367.943 -284365298.375 -88672797.139
84733375.619 140258372.732 -194535797.278
-118469149.005 -220579097.361 111306564.422
51284105.615 10120268.764 -58375064.353
-307561382.000 35777288.167 -11173631.950
107510394.593 272890909.143 130717168.642
236795046.319 -330262855.306 62171234.182
320095905.020 -85167050.516 -90248565.748
-92827096.197 22806239.469 -358129.229
-23135148.204 -223358607.797 129714406.801
264227745.272 -256855272.016 -428250932.226
54793772.061 -296552382.591 -116033870.247
-298250022.042 29363033.316 152204922.392
163450180.187 -304890913.897 -84231994.698
-571287746.351 118378636.742 174480560.445
480036418.762 -555189392.066 117394761.318
-92110837.739 -164347463.171 -265803513.880
-60595465.573 402815204.616 -567778079.905
-215450544.261 165772853.138 236938298.010
-474234725.250 129140330.991 320024279.175
-24281161.737 466886483.623 -601012472.371
-184436553.016 -186155929.663 601728730.829
116033870.247 154084655.410 -314007708.125
121978815.451 -1047590356.095 -574081154.338
-222899632.227 -22449891.977 -251191841.331
82298096.860 -72979966.300 -107510394.593
745481803.413 -326129224.402 852634068.777
-630164191.624 720677167.211 -216238428.565
28435460.795 355991144.207 36529181.374
134728216.009 57728293.655 -388641839.481
-108584782.280 -363973328.021 -200122613.253
-78645178.723 -245167074.288 415143402.439
-370019119.565 -318147040.588 703652309.447
-859080394.901 384641482.539 154067194.383
120976053.609 -566236164.309 -695988343.943
44336398.570 24944324.419 1137561683.494
-294167348.829 183518958.225 398024825.285
41471364.736 -152160378.955 43835017.649
227053931.285 -37986642.615 17476706.383
72055600.906 230485557.631 148408752.563
13752162.400 -48463258.871 -167819356.783
144612582.734 41336309.037 -553238033.202
107725272.130 -413078012.377 265158881.268
337071230.482 -47536755.393 -37890072.445
132651066.480 -192071298.025 -177488845.970
28220583.258 -290637014.229 364503929.436
264370996.964 -46752790.911 -37818446.599
84733375.619 -158289555.812 424454762.397
-376608697.381 438378684.287 209577224.903
-292018573.455 164988888.656 -353616800.869
16688822.079 -222717182.311 -31873501.395
-599078574.534 -308240580.319 400388478.197</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2456.630</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.174</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.31364 0.99036 1.21730 0.06564 -0.30721 -0.13928</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_-e2">
    <Date>30 Jun 2025 19:09:53 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_-e2">
    <Date>30 Jun 2025 19:09:53 GMT</Date>
    <System>0.005_-e2</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.445573</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.329800</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">378470969.373 773343177.655 -110805183.501
-159940513.741 -9358150.712 -40755106.278
-137593249.842 -331350520.967 60881968.957
124843849.284 -419173166.107 364575555.282
88744422.985 -261452333.728 54435642.832
361997024.832 -239928587.091 138309508.300
87598409.452 84295342.179 31228868.782
-147907371.642 30521968.475 -143251691.663
-261864092.360 150162326.034 -153207684.233
63532125.252 87966616.689 190524749.911
-210651612.590 33761328.337 40683480.432
-99488299.860 -310978546.725 133940331.705
-367297337.423 -319976768.563 21559379.595
1719020.300 -276569346.416 -105289993.372
651508693.682 578405699.754 -351396399.649
-247252419.810 635058504.447 694126071.952
-467072140.666 4751061.131 259858568.676
36887310.603 209550590.166 123053203.138
183863546.249 -681849258.005 -709095873.731
567706454.059 -245759434.843 -151488663.933
423380374.709 473594411.784 241450726.298
-975902149.452 -19940059.593 -138023004.917
258712555.143 -412982389.482 -277263649.213
585541289.671 511027014.630 190882879.141
-527595980.394 609503554.426 506179852.490
-85951014.998 -216965124.961 138452759.992
74276002.127 -69034357.942 -228772951.585
-15113053.470 411902602.861 -291087437.459
-49493459.469 -398801191.865 51713860.690
97984157.097 -20371974.241 -317087619.495
-170039758.004 -205231443.684 291660444.225
-79934443.948 -647871.972 402680505.264
44622901.953 -224163702.431 154067194.383
219103462.398 91349948.101 -174695437.983
-396234179.139 -59964150.329 5371938.437
176915839.203 -186803085.359 -281059819.042
453319978.267 -67162727.800 -252552732.401
-443149108.159 323864000.397 422162735.330
119328659.155 122303831.224 170397887.233
162805547.575 -147066937.722 199048225.565
450598196.125 -70834002.310 269814561.247
262795228.355 -69250315.266 171973655.841
-3867795.675 128134678.975 137736501.534
102066830.310 356113627.465 215235666.723
-133797080.013 479929159.958 7377462.121
-468934412.658 234313696.664 -240376338.610
-192458647.749 -372742341.422 -139885276.909
-299181158.038 -534638348.733 -204205286.465
369732616.182 495550073.069 378685846.910
105218367.526 -12525524.799 -210006979.978
335495461.874 -20587931.566 273324227.693
-679084644.327 12021624.376 -465138242.829
-311357551.829 113233623.611 -225836291.906
-160012139.587 -214733565.945 -264442622.809
103069592.151 -278368990.784 -291803695.917
84088743.006 66946770.476 -526020211.786
486769248.270 138644602.082 248040304.114
-42187623.195 475753985.025 106865761.980
863091442.268 -143683606.311 -252481106.556
-23564903.279 336749454.070 603447751.129
-462488086.533 -194865492.126 -896612338.117
562979148.235 -394122116.509 -520719899.194
-442790978.930 235753412.159 313506327.204
504317580.499 -12237581.700 -243456249.981
27647576.491 291038487.132 57730431.740
-4870557.517 173413731.264 -368586602.648
143896324.275 -102075828.532 213373394.732
-78287049.494 140372260.675 226624176.210
283423471.955 22387575.933 -179207866.270
-263010105.893 6838648.597 288795410.392
275043247.992 -182267981.553 307060001.079
218960210.707 161392106.888 84661749.773
2077149.529 139436445.603 -384702417.960
461342073.000 98908454.445 -52143615.765
110447054.272 5470918.878 -161802785.733
75063886.431 -52261672.436 -130144161.876
173907553.679 -78176551.330 -124414094.209
148408752.563 234673625.538 -64678138.786
-461628576.383 59820178.780 276690642.447
-337286108.020 241872203.008 509689518.936
180353879.803 -144763392.932 -438493428.180
290371179.000 191050246.067 835014110.702
-84805001.464 -17420557.479 125416856.051
194679048.970 -17708500.577 -215522170.107
-102424959.539 -298884936.575 310068286.604
-150342650.400 -486119936.582 -867603870.555
494719717.157 599353560.193 289941423.925
-249043065.956 -23179419.455 -439567815.867
107367142.901 49886141.870 14969801.779
-124055964.980 91349948.101 -401820995.114
57658805.894 263036020.772 542637408.018
270029438.784 -84727256.828 -368156847.573
405832042.481 -28866295.657 -128353515.730
68402682.769 129934323.342 225764666.060
-142034052.284 -236977170.329 24639290.966
-276762268.292 -41607777.779 169251873.700
65609274.782 -128854536.722 -298823028.808
241952107.218 -208974703.968 624649001.495
46771677.328 120216243.757 371666514.019
-310283164.142 316233508.279 -29867977.712
57945309.278 9862051.135 -18909223.299
-271533581.547 261596305.278 366581078.965
-254128501.010 201416197.624 1933897.837
87311906.068 -239136743.570 -101278946.006
-36744058.911 -43047493.274 -274112111.997
-43906643.495 7846449.443 325181340.074
204491789.849 -191770103.814 -191384260.061
-24710916.812 -259796660.910 -72556981.827
-485408357.199 -85303143.025 -61884730.798
92039211.893 -68602443.294 45554037.949
-702291418.377 -18644315.649 56011411.440
-31730249.703 98836468.670 -112237700.418
-112452577.955 -45135080.740 36672433.066
-55796533.903 98764482.895 -271175452.318
-66612036.623 53125501.732 16187441.158
118111019.776 74433291.045 -731156634.247
185367689.012 32465584.392 175698199.824
-226839053.748 186659113.810 123124828.984
-535474823.435 233161924.269 364074174.361
-52215241.611 2087587.466 80579076.560
475810493.858 518873464.073 110733557.655
319308020.716 -275777502.894 -238728944.156
-35025038.612 265843465.985 -73344866.131
40325351.203 58164505.962 -466570759.746
-165455703.870 -176869048.450 -127565631.426
185654192.395 -29586153.404 -30011229.403
502813437.736 -519521336.045 -364360677.744
77714042.727 -159088562.098 124628971.747
418509817.193 127918721.651 6374700.279
407622688.626 189034644.375 -99416674.014
-250260705.335 -64787197.234 -70121703.069
-89389055.598 -800481814.718 -196684572.653
147405990.721 -407295513.280 -72485355.981
560758747.014 93365549.792 123554584.059
-23994658.354 589635480.608 2721782.142
-316299735.191 176869048.450 92325715.277
122909951.447 -36352816.226 209075843.982
-329693768.362 -94517322.188 1008205405.922
44766153.645 -170678271.825 -149053385.175
-495794104.845 246047377.941 -284784363.026
507827246.944 -84223356.405 -284999240.563
469149290.195 24115234.526 -459336549.317
-399099212.972 -342652287.595 -140171780.292
-88887674.677 328543075.753 -324035326.541
-489276152.874 -182555924.652 343445930.761
-276117635.680 -93581507.116 290299553.155
-375964064.769 -12165595.925 -67185043.390
338933502.474 312130319.120 142034052.284
-137235120.613 -166431111.118 169466751.237
235434155.248 -246839221.463 125703359.434
104860238.297 -221788171.866 7162584.583
-329693768.362 133533612.078 104788612.451
309495279.837 -136557014.615 -793184616.737
168177486.012 123671560.943 215951925.182
37675194.907 -183131810.849 177202342.587
-174408934.599 -237912985.400 -204563415.694
168105860.166 -541333025.781 351754528.878
-294525478.059 -137132900.813 -117896142.238
-187086709.312 231290294.127 -206210810.149
32374882.316 -433210392.174 537910102.194
144326079.350 51757772.013 218315578.094
-60595465.573 90702076.128 -701646785.764
192028892.674 -377853331.426 103499347.226
134370086.780 -277937076.136 45697289.640
-205924306.765 311194504.049 25785304.499
-125416856.051 157432889.280 590555098.880
-43763391.803 -285495582.480 -173979179.524
-22204012.208 -209982504.814 3652918.137
-43906643.495 195657335.648 -391506873.314
-4727305.825 48662383.701 -166816594.941
488130139.341 40743948.483 800060697.936
81438586.710 62267695.120 396878811.752
42259249.041 40959905.807 71482594.140
260359949.597 350354765.489 149268262.713
-57873683.432 74865205.693 -666621747.153
-76997784.269 -7126591.696 19983610.987
-68760811.998 128422622.074 81366960.864
-84160368.852 -89910232.606 726429328.422
-636109136.828 253245955.412 522224041.957
-194177668.049 -16628713.957 426890041.155
-134728216.009 56148904.270 182359403.487
-103857476.455 336245553.647 -134584964.317
52215241.611 -33329413.688 -366652704.811
196326443.424 -281104450.223 -283423471.955
40826732.124 293629975.021 33520895.849
-411848613.530 1151772.395 56369540.669
-69190567.073 -63203510.191 -324894836.691
-91537830.972 -365903692.825 -200122613.253
-41471364.736 -162255936.185 -2793407.987
-72055600.906 104883273.745 53791010.219
-444724876.767 3239359.862 -483187955.978
126849372.967 -12597510.573 -155356459.608
-111449816.114 -135189284.896 286002002.405
-243098120.752 -135549213.769 -67829676.002
137235120.613 -90774061.903 -40969983.816
-224045645.761 32249627.068 -137306746.459
-476383500.624 -26346793.542 123124828.984</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2432.190</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.077</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.23245 0.88431 1.11505 0.07460 -0.28394 -0.08553</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_+e3">
    <Date>30 Jun 2025 19:10:06 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_+e3">
    <Date>30 Jun 2025 19:10:06 GMT</Date>
    <System>0.005_+e3</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.646259</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.392500</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">327115237.912 -81295335.019 659100320.645
41829493.966 -38677956.749 260775094.425
-175196818.904 528240613.006 -262414292.887
-316729490.266 -284139730.413 -247875315.225
295456614.054 10099244.262 -25514480.406
-159295881.129 -413567633.830 -42334082.014
164166438.646 -10672251.029 112605807.377
187802967.770 -435556768.501 200409829.331
-518857627.202 -301043430.029 -346654839.924
10600625.183 142821936.588 196632545.919
-534400435.748 -63818628.636 183661497.221
48132568.399 -484548847.049 72979966.300
91609456.818 94617742.343 186726085.650
190309872.374 330338400.974 83527852.054
-170254635.541 75995022.427 332115862.263
-106937387.826 -60810343.111 -426975564.553
62099608.336 -86380770.073 -59082414.124
66253907.394 172689914.299 86022284.496
-392079880.081 175483322.287 590111446.253
-78072171.956 -84375246.389 387991148.961
215450544.261 573150018.343 -75902015.732
133653828.321 244960392.743 401461084.147
587618439.201 179709247.191 329621429.821
628445171.324 365435065.432 553407654.608
47344684.095 505105464.803 -304249488.412
3724543.983 182287777.641 -641425.485
472085949.875 -441286836.167 393550169.832
-126706121.276 277478526.751 -105051240.553
29724726.020 68689186.152 -146601358.085
128425141.576 245318521.972 -96285092.257
147119487.338 -171973655.841 472374234.995
397093689.289 132292937.251 -17318488.097
213230143.040 185224437.320 -496962211.923
-320454034.250 119042155.772 -260276207.936
78287049.494 355479072.861 81318497.606
405832042.481 -205351299.999 10619155.253
229274332.506 -6446326.125 131064607.447
-336856352.945 -161373030.658 110895339.417
-221323863.619 -131146923.717 204472190.737
-215092415.032 738247592.984 -39768380.074
-228772951.585 761669244.571 388418765.951
-460625814.542 -42330874.886 -295483340.116
173549424.449 23493277.433 100062375.669
-131290175.409 -61240098.186 479002298.341
346382590.441 392079880.081 -36917600.140
205208048.307 -380476493.056 39483302.080
89818810.673 -143251691.663 328837465.339
-132436188.942 -687321616.598 -247020081.245
98700415.556 256348902.230 231768408.601
-38319827.520 497584750.991 -95643666.772
-143323317.509 6661203.662 -215020076.491
788958691.833 356410208.857 -98565716.204
714754315.551 228056693.127 295625879.113
-176486084.129 234503019.252 237184890.474
-69620322.148 -409126831.389 -498316332.391
-922540894.308 -218673707.323 -335608067.682
245533399.510 164739445.412 -354423215.243
285572247.330 424812891.626 -157077974.341
197830586.186 536334333.585 -574931043.106
-6661203.662 -341583658.770 -126432090.055
-99416674.014 528527116.390 1013594805.387
85521259.923 -7807217.196 799073615.384
38033324.136 -25642052.808 281300709.947
-262437099.126 -421159973.488 -742485633.703
-262938480.047 137593249.842 114173736.340
255346140.389 205852680.919 151946570.460
196111565.886 -74992260.585 -139260599.756
230348720.194 171758778.304 -354779562.735
-38606330.903 -82656226.089 -132775075.407
141461045.517 541348142.794 573078036.149
141962426.438 -25928556.191 239821861.913
171185771.537 148981759.329 -114458814.334
762886883.950 -9884366.725 -31928735.256
293737593.754 202343014.474 -493042389.514
689971772.894 367440589.115 336677110.157
159725636.204 -249257943.493 -481140383.291
20771495.291 102496585.385 57514485.160
-119113781.618 298823028.808 212026757.561
436702782.034 294024097.138 -821808585.355
-334994080.953 -697707364.243 58440988.639
87813286.989 -6876081.200 -616338621.642
190381498.220 -335280584.337 256784002.518
387997206.869 665905488.694 -382717206.084
-168320737.704 -10242495.954 -159144789.792
-250332331.181 -229202706.660 262770640.378
-897185344.884 -258999058.526 673140411.818
-282062580.884 249830950.260 -445006747.633
66898540.007 424096633.168 -130280642.965
180926886.570 -19052474.991 232694912.079
186012321.624 100562687.547 433461088.902
-376680323.227 -272464717.543 -544784045.308
-46700051.482 -169681628.775 -102913155.602
-110088925.043 106937387.826 116739438.280
184723056.399 -392796138.539 -102628077.609
41471364.736 -33592521.695 -417567990.772
-92325715.277 -148981759.329 -458120335.327
1061638286.913 -493215574.395 611634834.751
-708236363.581 266090017.264 437238372.314
-655734618.586 252266229.018 336178223.668
-451027951.200 317875503.800 -128712714.001
591486234.875 99703177.397 -595599197.625
-581100487.230 433336367.280 267830774.760
-667051502.228 56656044.053 142824074.673
-116750128.705 5586815.975 538512329.455
-210078605.823 -596929799.159 -33069047.230
74347627.973 -113383713.951 -550770683.169
-412564871.989 -232354243.877 -645131498.971
1017588391.726 373600411.856 -171046796.015
-169251873.700 87813286.989 107046786.506
-164238064.491 -230706849.423 11902006.223
-728291600.413 -666478495.461 -390984467.891
139025766.759 -92468966.968 -194138113.477
240806093.685 134155209.242 471519001.015
73846247.052 43047133.345 -363189363.539
-102568211.231 177703723.508 -165559044.643
312646817.054 -222183373.769 58654797.134
469507419.425 -317947129.645 -165060158.155
-1074387.687 -178205104.428 -516490054.468
258282800.068 632384592.845 -482708312.255
569067345.130 570356610.355 136552358.819
-535546449.281 -201770007.707 -242387563.853
113312088.105 -335710339.412 118877523.231
-173119669.374 -55796533.903 -276668192.555
-351396399.649 -74562505.510 96000014.264
-399815471.431 49421833.624 -44044549.974
180926886.570 299969042.342 124294005.104
345451454.445 467072140.666 134200465.374
-274398615.380 -107009013.672 5915368.362
-523943062.256 133224073.246 11331850.236
-21631005.441 -817250900.936 -377229454.712
504031077.115 -24639290.966 255358612.551
208502837.215 -374316670.315 -68846335.396
-351038270.420 154640201.150 -40124727.565
239445202.614 -405760416.635 86948787.974
7162584.583 -646065129.399 -302895367.944
-597932561.000 448306169.059 -273175987.136
715971954.930 101708701.081 386423219.998
95405626.647 295384988.209 -1280570346.167
-329765394.208 -504460832.190 570797412.202
298536525.425 -398239702.822 -49746109.841
280486812.276 100419435.856 -517772905.438
-54722146.215 97697653.714 -293060177.173
-82011593.477 107080639.518 57229407.167
-297963518.659 425815653.468 176534547.387
296817505.125 -375749187.231 -214592459.501
302475946.946 -445297883.534 -312873097.711
-244673889.360 -30727487.862 -31216040.273
-479964792.916 -92325715.277 -111465495.403
-26573188.803 411275606.764 35278401.678
-498014506.066 90033688.210 -157505591.331
227841815.590 314652340.737 593959999.163
86309144.227 -13823788.245 398966651.706
6517951.971 55366778.828 583269574.412
389286472.094 202414640.319 179670405.314
-40826732.124 -371451636.482 156222740.361
236508542.935 -520791525.040 -298904276.037
-125703359.434 -664401345.932 -235474422.514
-97626027.868 -20771495.291 450637038.002
-664544597.623 -131361801.255 65781746.968
-205351299.999 31873501.395 -651331945.326
-419727456.572 -90678320.823 33710472.715
195395307.428 -487843635.957 118378636.742
-283566723.646 -63675376.944 -998343132.742
246679413.043 -568422712.518 -211527871.072
-488201765.187 282492335.959 -99135872.190
-109372666.585 -521292905.961 -899706147.040
-54077513.603 348961120.890 325772876.911
-632742722.074 451099577.046 244739457.298
252552732.401 -489705907.949 -32213813.250
200695620.020 -401391240.039 -82387540.081
111091686.884 139527147.680 -67349675.931
234503019.252 829928675.648 526824131.727
689971772.894 -130287413.567 92365269.848
307346504.462 -499661900.520 92222730.852
-84160368.852 323175816.391 396543488.762
-7377462.121 327186863.758 150164833.002
-130645542.796 -93614980.502 468311873.590
-170684390.616 -16975325.462 532454422.096
-240877719.531 60953594.802 59795109.107
167819356.783 -462702964.071 445149286.630
-89030926.368 -584252024.447 175679313.407
418653068.884 -142177303.975 -246022308.269
-499303771.291 189593613.916 458334143.822
-180783634.878 114243224.101 36418713.652
113455339.797 -83372484.548 176819625.381
-302046191.871 108871285.664 -589113673.276
-142678684.896 -500020029.749 535376471.528
-18192964.841 -558036964.872 -242387563.853
-296172872.513 211797626.123 -296623652.090
-154640201.150 289869798.080 60080187.100
85234756.539 40396977.049 257995583.990
333203434.808 -32446508.162 -107830750.988
-398669457.897 -52573370.840 530458876.142
17261828.845 -451027951.200 -482494503.760
22777018.974 68044553.540 -276169306.066
193031654.516 -73488117.823 385710525.014
-860441285.972 123482958.213 -192071298.025</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2456.630</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.166</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.28810 1.01572 1.19541 0.08990 -0.30502 -0.12038</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_-e3">
    <Date>30 Jun 2025 19:10:21 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_-e3">
    <Date>30 Jun 2025 19:10:21 GMT</Date>
    <System>0.005_-e3</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.465530</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.325100</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">526020211.786 112953958.876 539029480.990
-304123341.400 -369374486.952 -12309567.475
-138810889.221 -73416491.977 -336101582.097
196756198.499 31013991.245 -215597395.241
-131146923.717 -48705575.165 -53629402.155
-224690278.373 -438135298.951 -208614775.095
-14540046.704 -71840723.369 103443558.251
-318018755.491 -232210992.185 171038200.699
-340151141.853 -23564903.279 -412478489.059
332773679.733 -15900937.775 352082424.082
15757686.083 81080457.481 627140069.229
292305076.838 -323175816.391 712947112.677
-271820084.930 25642052.808 -31385797.771
-350250386.115 -503601322.040 -436305780.486
167819356.783 63603751.098 -56724790.467
-88672797.139 -52644996.686 -230570436.380
-272751220.926 60380588.036 184571526.343
65680900.627 -80435824.869 -401680622.853
141819174.746 377897962.606 465963919.665
-79289811.335 176700961.666 375909715.509
-119042155.772 -48204194.245 -36424802.001
-52859874.224 111664693.651 387139496.363
-185582566.549 147119487.338 3887231.834
-171687152.458 -33592521.695 344235974.639
-199621232.332 -16903699.616 80480096.120
-92468966.968 -22705393.129 -94517322.188
141604297.209 -279340798.742 -863829.296
-333203434.808 62457737.565 -22819490.581
19625481.758 174910315.520 -249718652.451
96766517.718 155213207.917 -89838246.832
-136805365.538 -53003125.915 35848915.803
258139548.376 146546480.571 27570551.712
206497313.532 418867946.422 93437535.567
-85019879.002 355407447.015 71697831.606
159081003.591 339506509.241 229130720.886
332343924.658 -304409844.783 -45638981.163
512912681.998 -50496221.311 134685384.473
226266046.981 -60738717.265 121727945.026
454824121.029 70193328.915 205375415.233
-30297732.787 211869251.969 -135549213.769
-264514248.655 257996296.685 -186803085.359
-372597650.015 762027373.800 -162471893.509
-15399556.854 160656772.200 -137564815.461
231781237.110 -46270296.407 34913100.732
286933138.400 -92970347.889 -53125501.732
-304911225.704 630450695.008 104235401.773
-447948039.829 -184794682.245 -362448375.639
-176557709.974 684886337.840 343156188.018
-6159822.741 -110375428.426 4895032.680
-180712009.033 -8666727.346 -37648560.171
-124270842.517 -350536889.499 -303276068.832
-34237154.307 427964428.842 -240144544.416
343660808.299 49278581.932 -32537570.167
183075661.945 341655284.616 -51613800.463
78860056.260 -17405080.537 -204511585.937
209075843.982 78860056.260 -207822931.573
385203798.881 452961849.038 -369143052.687
257280038.226 47058180.711 -684944646.317
-100634313.393 285930376.559 14037226.067
275186499.684 -5873319.358 265483537.112
312002184.441 93400102.964 290678558.258
-51928738.228 -77714042.727 400168921.585
235290903.556 87240280.223 390594813.549
55653282.211 419870708.264 633690774.727
-145901847.959 -193747912.974 257277158.795
343947311.682 -197185953.574 296581391.784
337859114.787 329120761.595 -122447802.773
247825426.577 24137910.045 -74577262.594
191814015.136 -181428267.491 165999196.469
154568575.304 -283423471.955 476329871.222
3724543.983 -18551094.070 316305494.053
259643691.139 25642052.808 52405643.985
322817687.162 -198761722.182 64211311.037
321456796.091 95835381.722 -143827577.860
307991137.075 118182645.622 -259796660.910
-7520713.812 -65394397.244 57012733.566
110017299.197 57730431.740 -175789261.829
-193819538.820 188662477.920 -298453021.927
17906461.458 21416127.904 -575886.198
-512626178.615 -461556950.537 -114097452.907
-427463047.922 -233858386.639 457901512.898
-89460681.443 -182502655.178 -1014351551.367
143753072.584 -172331785.070 -447175632.467
-344377066.757 3796169.829 555946138.046
39967221.974 -32589759.853 398945163.415
-289225165.467 -228128318.973 -337253354.492
43190385.036 352470787.336 52549615.535
103714224.764 45768915.486 -427163587.099
364074174.361 59807581.269 -171974015.770
-84805001.464 717547723.539 -874339219.566
394515158.839 -29509848.483 -120216243.757
-316371361.037 -238084311.543 -412262531.735
-194607423.124 279627302.126 730151712.832
372311146.631 716258.458 203071870.443
-38964460.132 185869069.932 276569346.416
213516646.423 23851406.662 265771480.210
-175268444.749 -41041609.661 -160096362.944
64821390.477 149125011.021 -381164677.062
-123411332.367 -82298096.860 558969540.584
251263467.176 -157505234.983 -323072156.876
-450956325.354 222828006.381 -338765055.761
-495507601.461 251693222.251 705748535.207
481827064.908 -355407447.015 82927612.460
46485173.945 82369722.706 278944876.981
322173054.550 -9024856.575 -24187220.301
-326398979.454 -75565267.352 43191464.823
577447569.093 82011593.477 394122116.509
513127559.536 198331967.107 -147426866.596
260861330.518 225764666.060 -158368704.351
-273897234.459 -172403410.916 -108554548.255
-205566177.536 -231208230.344 99268383.318
-270101064.630 -92110837.739 -172549901.968
-315082095.812 -227698563.898 74721234.144
48920452.703 109086163.201 -307019329.116
-184937933.937 153637439.308 24619134.949
-37746820.753 143896324.275 206167258.755
-139670399.371 158149867.596 131374038.836
205924306.765 106364381.060 -420108981.178
354333059.328 341655284.616 -270162612.467
390002730.552 608819689.567 -200768325.652
-284211356.259 471369691.416 -93293564.018
-162375792.500 53791010.219 227259090.743
71769097.523 -44909405.336 -333654065.757
379187227.831 327473367.141 -23971262.977
538411483.114 -40325351.203 -168662670.134
173621050.295 -72843485.211 -162687850.833
-557535583.951 -168965370.316 304067912.353
-126849372.967 -91537830.972 101859871.207
-211152993.511 -450884699.508 -167006997.315
10743876.875 -44121521.032 54637203.001
173406172.758 -392652886.848 -103515544.026
195825062.503 -489705907.949 -20299988.467
81796715.939 -520576647.502 -60252093.428
84160368.852 74777383.048 13101410.996
291373940.842 -109874047.505 176005219.153
310784545.062 330266775.128 446383788.945
-400961484.964 -211726000.278 -403192324.122
-250475582.872 -767041183.008 -663780828.554
285858750.713 -228199944.819 528159629.010
-810374819.736 -217670945.482 54421245.677
-847763511.260 -274326989.534 203791728.190
-815030499.715 13823788.245 -679689684.764
12964278.095 -126419617.892 31889698.194
-380691370.594 -175125193.058 -52621601.309
246249657.968 -201197000.940 200264425.229
223615890.686 33162766.620 28290409.459
-419584204.880 -168177486.012 -137780772.785
-430184830.063 -500593036.515 -77456693.582
-77212661.806 -286503.383 39016289.890
-218960210.707 75207138.123 9070207.613
224045645.761 -193819538.820 143179705.888
-84805001.464 -112953958.876 -262676091.898
56799295.744 208646088.907 437745495.980
578163827.551 163450180.187 -115393196.852
193533035.436 41614616.428 -409958986.944
1062139667.833 -12749400.558 -365399792.402
161301404.812 -356338583.011 -19364173.396
6016571.050 -265946765.572 -173485717.039
-288150777.780 -293880845.446 330414705.895
-166243588.175 176629335.820 -352226395.631
147764119.950 -15113053.470 206167258.755
-185009559.782 306272116.775 -70330101.887
-238370814.927 199979361.561 236257312.581
-7377462.121 425744027.622 -634050703.601
-91322953.435 -259786942.830 210774348.336
144182827.659 -479893167.070 -479353273.760
170111383.850 -43763391.803 34409200.309
-292090199.300 -250403957.026 -39376218.764
106794136.135 -157791738.367 65435069.207
67113417.544 -128138638.192 308243087.286
130359039.413 242453488.139 -115681139.951
285428995.638 -327115237.912 82567683.587
259142310.218 281489574.117 -24979063.823
319236394.870 -563552155.001 307523229.539
-77857294.419 681591548.931 373534184.944
352542413.182 -67471546.773 -235897383.708
-117752890.547 -125918236.972 481512847.001
-416217790.126 46556799.790 -371446597.477
-102639837.076 -189521988.070 4175174.933
-581100487.230 180640383.187 31961683.969
-587260309.971 -43047133.345 -835178958.126
295528239.900 -20341740.216 -443864286.830
61956356.644 152204922.392 -78680451.752
-246679413.043 127135876.351 322424284.903
44909405.336 141389419.671 295213662.065
-158221493.442 -27934079.874 -235753412.159
-124628971.747 -64534887.094 -97900653.599
-100992442.622 -277908281.826 -38152460.594
-147405990.721 -57658805.894 -260012618.234
250332331.181 95047497.418 152897785.473
82226471.014 -114887856.714 -52837558.633
-297963518.659 99345048.168 586828035.394
-158579622.671 -74992260.585 320120740.113
-398024825.285 -243098120.752 122303831.224
-174552186.291 103356095.535 73353504.424
-105576496.755 -33091140.774 -50174084.969
-85879389.152 -63532125.252 499941205.326</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2432.190</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.079</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.23540 0.89368 1.10731 0.06739 -0.29370 -0.09360</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_+e4">
    <Date>30 Jun 2025 19:10:35 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_+e4">
    <Date>30 Jun 2025 19:10:35 GMT</Date>
    <System>0.005_+e4</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.496083</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.376400</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">158149867.596 173445039.423 13103672.264
-304911225.704 158105552.408 -268777308.211
-339864638.470 -34538019.658 -194807581.458
-232282618.031 36560388.055 -528188762.285
97053021.102 -287125099.553 -95117568.973
-134441712.625 -591781808.834 -53672446.768
596929799.159 18940857.052 646304280.640
381407629.052 396796415.102 577315088.205
106865761.980 63576751.567 240002519.194
338575373.245 -420940206.113 886204553.299
-481325683.987 -342927533.224 -436561721.659
-437777169.721 -201785056.839 63320329.436
-45267534.565 -240739195.622 -456514300.107
87813286.989 9041387.028 365842217.039
-10815502.721 446192593.083 1045982758.726
16832073.770 280020666.567 558912681.814
373528786.011 542045226.893 -106931609.823
577805698.322 642629493.652 199590427.206
477959269.233 6803065.356 -515150090.883
29151719.253 -181245679.982 184818041.370
-198475218.799 -342868441.532 -30443323.524
-100276184.164 -29511823.578 -56510638.648
-87240280.223 274759894.375 141991785.160
288150777.780 -354448801.598 -125605121.734
271605207.393 183394647.852 302160712.018
233858386.639 -178767947.424 425689566.569
-260861330.518 -254892551.217 -124134992.060
-138954140.913 -153645562.178 289752531.064
-71697471.677 -404948919.828 -66745677.857
-292161825.146 -219281748.748 -444391549.933
20771495.291 -518057044.004 768479577.310
521937538.573 675517601.639 395404895.285
-443650489.080 -158014587.015 -111412908.875
-337214482.174 294363473.708 -307652658.072
-707949860.197 408121427.432 58357522.626
-32661385.699 -88697704.287 153214550.957
242023733.064 -196151290.724 -643067846.568
-568494338.364 357311525.484 11927747.590
452102338.888 311085527.253 108809830.304
-111163312.730 160554276.317 356152074.858
-240304712.764 -421303888.619 265375.417
224547026.681 -449883316.921 551701.526
267164404.951 -106572583.027 -260523273.214
167174724.170 -282172678.555 359192790.082
370233997.102 327793971.803 301513210.325
357484596.544 715681150.388 259573508.563
-53862636.065 463445755.594 -10613226.039
-122623448.063 180504347.844 197665828.700
-4512428.287 275450192.779 181026145.392
168822118.625 -366356314.761 -290458050.055
-70408206.452 -140409739.403 -305921092.426
331197911.124 172861464.197 -211871650.555
718908614.609 648043546.111 325996509.967
285428995.638 467098517.497 75400282.900
803140609.307 324554672.679 250666958.032
526593218.552 -70220269.354 10776175.856
297533763.584 587739041.763 -277443731.593
-345021699.370 -271303388.517 223076509.778
-32804637.391 169671587.216 -139235068.189
390145982.243 -257640135.836 -257065692.962
148623630.100 20589157.131 44284925.677
-256492153.922 310683345.615 269682485.495
-432978238.051 28498848.722 -483760584.021
163092050.958 -313756471.738 -272396584.822
-306415368.467 408700884.147 370931265.192
595568908.088 611373569.828 -47440601.102
1360891.071 -87826370.427 -138018316.528
286073628.251 93864825.100 -472392237.783
-6446326.125 444683248.013 -355802896.677
238943821.693 7187161.355 419924366.206
153637439.308 746531490.325 468285723.311
-124987100.976 231254441.838 -161736289.225
351897780.570 -671557921.069 54896898.255
316084857.654 182808565.706 -380217256.012
131433427.101 -257728773.374 7592028.979
325181340.074 -426194711.004 -134880368.610
-242596739.831 -99871764.204 67434722.800
282635587.651 -41353619.615 210754996.639
-134943093.546 136012243.113 632402691.467
30584236.170 -543396277.854 246247257.592
106221129.368 -367823400.317 525578879.216
451386080.429 -190124296.258 -332083491.454
105003489.989 363716169.582 487005971.379
47487935.786 -197579698.082 272099156.638
-380189989.673 -169876796.547 -323037627.783
-221610367.002 501916595.962 -185619718.660
-188375974.537 -233989849.986 109886015.364
-104860238.297 200177583.747 121263493.954
-924116662.916 -105852380.645 -118849150.666
328117999.754 -1235868360.361 -615900888.774
220679231.006 390169908.559 391534210.385
-56656044.053 -2440665.951 2154877.040
157290357.446 3662968.649 -319173926.446
-275258125.530 41500990.714 -126451744.523
-172475036.762 -13543994.903 -25966322.050
-66182281.548 19257803.401 777378786.145
273037724.309 -112081182.194 -33956951.352
442074720.471 -353837113.052 -255679186.985
-201268626.786 -108581342.428 -603033046.082
-74777383.048 -91978725.727 -597201233.265
-31658623.857 -391636098.787 -5610487.570
414570395.672 -230160171.139 -419223681.990
-253197365.014 137351833.868 -218587331.833
22848644.820 -13423125.533 -561369821.812
64320009.557 147536734.671 5003096.601
-9597863.341 -350351777.611 670864041.351
-46055418.870 -164846840.086 -415447543.797
353258671.640 -254842412.812 -86889677.574
30082855.249 463434474.453 -579107536.199
-204205286.465 30503131.480 -254061507.147
-180139002.266 -126524087.080 -445268076.699
-16259067.004 -240838039.907 -216424217.769
103499347.226 -22021683.001 242222038.963
136160732.925 72031340.185 -133547403.288
37388691.524 -655049134.813 -474745877.787
-39179337.670 59910201.603 -98348810.139
-171257397.383 426883755.948 31164421.234
144397705.196 344632597.141 -16261138.347
196254817.578 249038176.118 -141295756.653
261362711.439 -117012294.369 -267588132.673
-237726182.314 421430309.027 6467138.040
-149339888.558 241706866.847 126746486.721
327688244.679 -255753320.199 -524736195.873
-250618834.564 -682004436.910 -551103267.034
-347886733.203 -81492099.162 365209040.605
-261434337.285 -319974350.276 -535677649.401
-466857263.129 6153056.743 346510459.490
-300112294.033 218519107.788 -52761539.381
-1146801417.606 -63554368.350 8897239.112
97984157.097 -83963385.353 236360322.169
464708487.754 -538889909.599 248671270.430
-29080093.408 -512175450.914 -94340065.558
81653464.248 -117360040.024 -243091224.035
-144755834.425 437205462.972 200032361.437
-377038452.456 143491639.746 333775841.704
-222254999.615 941668194.602 313873938.859
159152629.437 -425129269.889 155201643.404
-60810343.111 -71719944.874 -1051073239.405
-141604297.209 -187470363.018 153461482.603
378256091.835 124101864.899 182192400.516
-99703177.397 342514428.576 -458258937.551
242811617.368 132855314.228 -568754850.803
-3008285.525 -3477814.681 -98691721.019
65466023.090 -537695003.958 -200640647.735
-157433609.137 -294850353.438 -99252554.897
-122981577.292 -427808809.528 -348751109.017
-78143797.802 -286576263.079 -286001820.205
-304982851.550 -226370961.147 -158586702.034
-452030713.042 519703195.294 34227161.544
-644919115.866 226137459.430 -177767686.235
-207141946.144 330762881.668 259962797.468
-706875472.510 580906967.758 306610495.501
-184937933.937 143160905.336 179566222.465
87168654.377 430100313.723 -281347185.522
91251327.589 -97931407.913 -966560838.512
-314795592.429 -511063631.773 -510417383.540
36529181.374 113771920.852 -155282760.181
-127064250.505 197023698.979 380055559.655
-158651248.516 216669537.825 142710017.818
-21702631.287 379578886.671 15238493.941
-268525296.022 191987296.152 217190977.241
-273897234.459 214645915.968 -50603081.026
154998330.379 -253691378.275 -490002815.499
-20341740.216 -308342419.278 -88689825.395
82656226.089 -72897302.074 365330805.304
-14683298.395 -307175626.957 160851704.501
-91895960.202 65014470.343 209271437.035
-25713678.653 37494036.790 -586494534.913
346096087.057 -38801037.581 106533009.499
-12534523.020 33130204.859 98975719.273
33162766.620 -118338455.193 262876196.956
226194421.135 -543191784.786 -322605721.233
-524372817.331 652468618.524 -11515538.271
333060183.116 141414298.169 305202322.571
66970165.852 285934670.555 -402822335.174
363644419.286 11138067.704 -129025993.512
442504475.546 194193923.188 767057079.121
-27074569.724 139517096.720 290523767.179
148193875.025 -460959965.078 219611229.698
-564626542.689 194804537.341 436860403.303
-194965552.353 297456297.061 -284167112.697
-294525478.059 -404164611.914 851495704.932
-565987433.760 -103532225.933 471556896.135
252337854.864 -117974056.425 -226687370.299
-358200855.003 252272640.467 -460969992.759
-395661172.373 306417820.772 228221784.571
220106224.240 -326123288.507 147576666.330
31372120.474 -395095111.566 403883120.580
122551822.217 182374152.236 -120500852.994
32446508.162 402138662.202 -98416496.986
68975689.536 -521717684.799 370463903.627
490350540.562 186140799.945 407014084.935
-193533035.436 -156718688.300 57835725.078
-70766335.681 -429354146.810 -189021609.469
-119113781.618 -176169166.430 360288672.373
555243556.885 -42099965.594 251440342.936
-38176575.828 -122217556.183 66845954.668</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.176</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.27216 1.02878 1.22789 0.12134 -0.28510 -0.10512</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_-e4">
    <Date>30 Jun 2025 19:10:39 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_-e4">
    <Date>30 Jun 2025 19:10:39 GMT</Date>
    <System>0.005_-e4</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.506497</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.376500</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-320597285.941 -267691453.602 218935614.685
-48275820.090 -223616572.031 400832198.609
-486984125.808 -99240915.624 -531353749.129
-552593400.589 -675304155.284 -321426036.179
-263869616.043 549886694.439 -165871633.280
652081700.449 -322632402.028 246016083.730
500378158.978 -301678846.128 -110914748.004
425744027.622 -860194002.014 213514936.793
-210723238.436 -200127624.407 -374458860.147
466642385.591 -476625351.729 -68090103.386
256492153.922 77199714.458 -91129954.149
231208230.344 -92568210.122 -39697261.578
102854714.614 140483156.353 210501439.560
335710339.412 142064664.914 -73705962.927
-28865215.870 -262102632.986 76485779.378
-133510576.630 -269198649.883 189063868.983
12606148.866 -143786202.878 -242454824.417
191527511.753 402358733.989 100494196.695
-144254453.504 -532388749.070 -54835478.709
-393870526.227 16855099.385 295713629.340
80006069.794 -86536201.816 424883054.505
159367506.975 23891487.393 331186013.997
382195513.356 203181053.299 -123189883.118
131075297.871 -444943251.458 113202491.818
60452213.882 -244055672.077 361888266.572
-323175816.391 578568369.275 -38735678.588
3151537.217 -1110633725.630 199208300.930
-377754710.915 -176035404.327 -163532139.469
-126204740.355 -863277513.949 -45778333.896
-209792102.440 52555792.852 -665988976.750
74347627.973 -264672942.528 251676172.508
220106224.240 306638966.953 318642101.217
-121477434.530 -120006810.635 444997866.507
-653370965.674 -338328229.853 442661416.813
-166601717.404 113762609.433 -278196882.069
-780363590.333 345947118.692 542069758.899
-247897052.422 -159393393.165 -10354476.053
587546813.355 -393485668.751 -333112761.292
138739263.375 -52212344.775 230361441.023
-263654738.505 188260759.167 97165543.770
29724726.020 -578575352.839 150543606.472
-223472638.994 -34330303.407 -524315391.398
318735013.950 501913551.845 98451056.673
574439283.568 52906224.493 161791799.603
320024279.175 -690084778.145 -45202100.365
-246894290.581 356681393.167 108473723.922
48275820.090 -64011523.168 667750983.570
-554598924.272 42553360.032 -82907971.918
-418223313.809 917027675.245 688396546.407
279842179.663 675687893.152 675473551.469
-88457919.602 342755988.251 526232469.144
907571092.529 1042936313.398 340752958.953
518714375.511 -17782838.952 622455769.023
440498951.863 317509868.583 -203554763.485
-471799446.491 -475553285.181 -642025325.866
356911589.778 619635125.585 -1146040214.096
327258489.604 380640925.538 -621835127.190
-300327171.571 231312280.070 -531386876.289
-120976053.609 397862751.546 -580535585.426
231208230.344 -51665478.024 -95248286.959
417507055.351 397760325.947 725060076.324
285357369.792 47642766.316 -24018803.129
492929071.012 317063099.577 -67108644.099
137091868.921 -114889291.030 -487629478.264
-515419586.603 626429058.589 196316747.462
662897203.169 179227609.163 151148848.652
-376751949.073 523251382.808 239034310.771
405115784.022 244528226.548 -344768508.033
-122551822.217 802682206.848 -326612675.157
128496767.421 184440033.606 717650694.394
189808491.453 395665973.125 574927067.580
35383167.841 281708002.976 -485635223.188
363716045.132 80369177.946 -914819257.551
849482531.560 120227240.553 158880190.772
437347414.646 -96172982.408 -421543657.636
67185043.390 -219112352.564 -118157419.737
529816381.615 -207253187.150 -646153507.292
324608333.308 231038488.563 -497651787.382
-212012503.661 45801970.573 -244631010.279
764247775.021 -122262680.748 -314098487.289
1068371116.421 3305374.379 -597422916.644
434554006.659 -520839725.506 -363084246.608
712605540.176 587617993.327 -401283086.126
-649574795.845 -263277662.331 666536559.763
-511551790.928 31128429.022 -441280640.940
-601298975.754 189533916.534 663729167.190
796121276.416 -386308176.945 -1100709007.337
181714770.874 63010724.783 278495563.713
-257566541.610 -29965755.213 -325614383.692
161802785.733 154586910.740 -565672592.328
298608151.271 67984096.471 -367986887.332
813311479.415 -87432604.879 -449384260.721
47917690.861 64986715.154 409933930.789
38463079.211 124391414.191 162830022.727
-15829311.929 -79381630.424 -94028312.115
324035326.541 10456901.653 -229391441.944
113598591.489 22927397.482 260703771.474
-592990377.638 364490628.881 281183161.310
327330115.449 -201492463.430 -519289732.515
-306272116.775 160094077.381 -712133679.137
-152706303.312 -219744812.736 -313840811.698
-77785668.573 -3870326.769 -287515820.984
675503352.036 -363751624.598 243621258.607
146188351.342 -142605085.298 -228413205.840
242668365.677 2092741.230 235439387.101
190453124.066 -91748268.127 -84174861.985
-273753982.768 -407111496.694 -540432023.698
62457737.565 -640988893.399 -347483681.753
-910865881.438 -366304564.764 -3995672.783
317803877.954 90639134.973 184878028.391
196541320.961 -119125090.962 253329307.361
-286861512.555 -281822425.980 -247742098.337
-197758960.340 87854483.747 -40821973.452
342443168.920 92678693.680 427694744.656
-129714406.801 -144822277.213 -542283205.253
-406118545.864 -93677164.211 -139474837.207
177059090.895 153794723.934 320766895.214
-131791556.330 -90322546.755 -287445448.151
-128568393.267 225139347.030 -106875920.379
356266957.165 -314046021.029 -473730575.077
-191527511.753 -143546971.058 -691118524.625
-457832406.554 188196116.437 -129243916.510
-1125886670.623 -90289061.463 614109157.042
-408983579.697 13630662.718 209253172.330
-959714708.295 143073521.258 730941311.283
157934990.058 102478961.288 -150301330.534
-422664116.251 -178560052.107 431027695.158
-10815502.721 42464543.428 168068769.833
-402752131.110 313855674.154 -118114264.895
445154631.842 -347320731.935 169099830.328
-63102370.177 466227183.636 235023954.599
-79003307.952 -168377479.158 -22696581.751
-827708274.427 588812898.968 -295775227.953
-751999755.384 -83865794.528 -111372977.217
-328117999.754 73596553.764 243926744.749
-498945642.061 446932313.629 80765271.349
668054264.069 -112483184.766 -470648137.537
9526237.496 512784453.474 922820093.600
181499893.337 300861948.251 -244494741.256
329622142.516 588548956.077 -229450354.570
65537648.936 -121476044.980 -199996548.290
-261577588.976 106188307.962 -213680930.728
-62457737.565 -14778474.071 -66720608.654
-439496190.021 -275652178.927 -100320681.999
-354404685.174 -303099016.463 209177606.591
-628301919.633 -152187071.776 121741599.463
-351969406.415 -277392160.661 -309257624.243
-450669821.971 -825672.098 13535220.682
-105791374.293 861674875.632 522086202.079
-117824516.393 763848400.238 -159749913.041
-641839204.495 303250864.205 -234389524.704
-142965188.279 389375572.964 522696099.968
5300312.592 491925086.151 -430244282.573
-395088165.606 57763919.718 70695867.943
-20628243.599 37637468.443 -559447013.964
305913987.546 -117009608.383 -533546946.236
114243224.101 -166146857.313 -477013745.305
313506327.204 -473449.800 498228199.979
-590268595.496 878415552.013 370925893.220
93973109.731 231653042.161 34673035.221
95477252.493 -70746722.612 -135406463.736
323748823.158 -589792209.466 161904073.818
-143896324.275 -15941864.143 -646677990.826
332415550.503 -804128699.846 -137383170.371
-559469481.789 1109903853.699 397003415.090
-626224770.104 -29526148.836 623787301.819
116965006.243 -241274960.298 270858768.300
19338978.374 -188724539.417 -254027305.592
264299371.118 -607293736.150 438479336.602
223401013.148 468708139.377 797651175.993
390504111.473 -263476246.230 214648601.954
-118111019.776 31693918.609 -415637174.409
24710916.812 -707252168.170 -207978940.569
-260145072.060 -32113827.755 161722501.164
96480014.335 529283212.049 588941647.231
406763178.476 -599618262.539 127928857.761
812022214.190 -282762342.016 121200283.750
539270993.264 -277149168.461 303645346.016
-245246896.127 -166225109.039 121993007.753
-401247988.347 -63205548.301 674987208.936
-119615162.538 -137251557.057 -121175930.810
-818540166.161 -46019177.308 730755082.920
-377468207.531 -19224497.174 217694510.084
121262556.993 -60878230.959 -55805477.788
70193328.915 -129735451.949 -323571780.867
-681591548.931 348839567.489 323833037.772
111951197.034 -473463767.134 -150022167.055
-112667455.493 108846359.714 677637739.927
35168290.303 10678047.834 -370135676.137
164452942.029 -492967427.787 -445097785.186
-203417402.161 -145361265.072 388135184.627
663971590.857 -127576456.397 196222379.820
420300463.339 207393753.751 473177441.026
-117394761.318 -145805885.289 353538789.540
167246350.016 -407713694.757 221450592.915
-377611459.223 -387171810.979 -70946380.905
-181141764.108 -147145117.911 333551830.471</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.112</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.25202 0.98525 1.09808 -0.03678 -0.25662 -0.15753</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_+e5">
    <Date>30 Jun 2025 19:10:42 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_+e5">
    <Date>30 Jun 2025 19:10:42 GMT</Date>
    <System>0.005_+e5</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.521505</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.374600</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-490922318.042 -426818415.309 -229694421.165
-75207070.973 -312073810.287 -114628213.190
-11273083.268 -168392363.550 -132121502.851
-817660160.147 -818325288.623 -180100375.549
63305287.915 226409298.673 4783920.143
-199108561.317 -607315546.804 24134300.528
149397227.645 -4225924.904 34365042.159
-130248296.210 113956720.718 -187548972.875
-77422830.363 142821936.588 -59184269.118
409057762.154 226480924.519 571984122.246
281218616.326 20628243.599 509487853.316
461567714.179 -388140458.560 224897250.158
598245902.756 427319796.230 161166681.126
372533187.246 382625268.431 -146116922.468
232907576.691 384917295.498 -49431095.799
57966263.997 347958359.049 306771833.727
-106303268.163 414069014.751 405309916.347
-335502393.509 117466387.163 -83178361.176
-135371008.721 134513338.471 -86686975.163
207567268.447 -508830008.786 30423447.228
294671108.639 27790828.183 -86902570.307
385574007.437 113885094.872 52468945.972
414761184.839 584395276.138 238838054.727
156278365.661 446658774.604 118293330.628
-84569701.928 -31372120.474 -266021844.700
100112428.550 -172188533.379 266054613.730
-426053786.272 -243742753.364 -305851614.922
-27437347.052 648930163.232 890019727.822
67818102.536 -560543869.476 663587168.063
-30944707.579 -587690065.046 258789916.912
286893388.494 423237123.018 560256391.080
-425955658.250 -231637985.419 -144550455.430
-11740982.030 -29151719.253 55038002.054
-256088531.253 547866094.764 898613450.516
-498159796.868 163521806.033 144067336.080
-94828735.945 -125774985.280 55747102.359
-31757845.076 208646088.907 526744239.011
-146521611.027 526449966.861 534408610.546
-366090939.343 -327043612.066 -52804157.025
176557739.073 -4584054.133 114589714.058
-133825492.373 262007344.051 125966297.319
-32929472.172 -74419253.819 135884927.377
-330408331.515 435127013.426 -287181505.259
227974494.793 -199477980.640 176131025.429
263480006.610 -162590670.037 -417162993.526
162739057.334 -79504688.873 -88005257.095
117290920.651 24209535.891 41536266.664
-159274314.452 539127741.573 650331110.860
617603624.836 -7735591.350 10417507.192
72075032.224 -421088347.643 -380226925.562
83177465.848 447016903.834 -323097256.672
401093634.580 -584825031.213 262293875.190
-492834561.013 200838871.711 -524859751.229
-598753554.111 -162877173.421 -416511552.387
211514414.416 -99774803.243 -58617347.005
243182905.691 -924188288.762 424491437.745
475348254.916 -724137301.355 442748621.826
715197135.710 233643509.102 -635533476.755
316992547.678 152777929.158 381832787.062
866058762.925 59449452.040 102336962.161
-55645393.022 -209935354.132 226047031.235
-787699955.972 -517138606.903 212764114.172
-340741319.681 -40826732.124 64169101.014
-640842238.563 239516828.460 231521070.715
-70483675.049 237224801.394 832396911.902
-218030437.401 -166171962.329 -715713382.220
572007937.988 343159427.378 628734171.779
83487249.567 -289583294.696 -590262436.083
528701606.546 -362426779.907 -327649107.624
-371734912.205 546290326.156 285212319.385
-181174232.754 771195482.066 -731921338.044
-527099684.492 210938115.973 -427721067.319
499711401.451 -87741661.143 -163052064.237
601506510.701 -266949527.414 -168964993.831
124060321.649 -348459739.970 -861252817.697
-100549348.941 -13394033.170 -234538149.263
438459639.371 111234938.576 -158386506.544
320006761.174 -106650884.443 -78943814.705
65717661.480 -307274878.617 -902864829.167
155505159.823 308420892.150 -403284145.701
228520108.083 380906248.131 -328617674.178
-146788239.904 -155714588.837 268605763.238
292212357.049 -560257366.093 -421317497.614
250056702.012 51284105.615 110251667.592
-338464319.810 121835563.759 -388225433.756
-51700933.040 606456036.654 -291674443.584
111844636.359 111234938.576 -759585203.249
-242389107.293 94904245.727 -541458428.484
-262766966.858 -160728398.046 -1185968470.471
-447223832.643 -437347414.646 82771523.829
790883207.521 509259763.861 3752859.648
691802197.597 178205104.428 356542975.355
469807782.048 -25355549.424 166358333.944
-194482756.217 160585146.354 207986282.264
-419447872.288 -119758414.230 60068316.646
115700637.870 193676287.128 534397687.537
-128861969.299 122122067.142 -340975000.463
180267622.944 -162948799.266 -194699962.952
285060292.577 -183147287.791 491285284.284
268720544.374 -98199034.635 523557764.279
-476232481.509 -122050441.297 713151488.768
147973296.930 73344866.131 -370174175.270
-223754094.514 316299735.191 -575025911.865
-235359344.718 -127780508.963 -316427595.288
-15357214.523 -334492700.033 871223555.883
29884996.567 -325969224.379 -866317691.976
551642433.959 -305555858.317 -393172482.783
194686353.956 263010105.893 254931050.350
-178624336.706 -324751584.999 -519915209.123
-664380071.132 -250403957.026 -37160258.263
-285006930.989 -376178942.306 174978200.235
283430257.203 -458691916.704 -403818835.982
261885963.448 -35741297.070 249104609.505
36948602.565 118325897.313 -311020168.260
17288259.395 -165169200.487 -1041984399.957
-5557484.112 -240591216.148 -126334098.336
-868376589.783 569640351.897 309087690.862
-446602474.547 -307776259.537 92081330.392
-52269824.876 9382985.804 -150068724.146
-71749132.589 -72270478.444 -351790033.584
-748358318.941 -59019696.965 233795384.599
-938446622.986 198475218.799 374370759.806
-78176518.036 95477252.493 270941138.538
-331624366.913 166530091.558 -115921067.788
-353407713.422 250475582.872 116917389.530
-32427013.723 -301544810.950 -580804542.158
-227692824.394 -435413516.809 -145547493.435
179133957.784 145472092.884 -314240665.482
6860903.588 93686606.347 -309082677.021
616857995.121 -256850283.151 -207036696.678
636847102.978 -301688062.642 306470645.163
36774371.607 -193891164.666 -69425754.694
86698614.436 291230689.150 -98487407.017
-375110301.286 -126133114.509 -112302686.506
-292272344.069 -226480924.519 72857907.612
-97995155.315 385418676.419 233601993.607
209948842.706 144899086.117 -1065457947.928
455716383.197 207500075.373 473954944.442
628695135.450 -439567815.867 473021116.640
55761606.684 49851588.699 -272532495.713
842841458.020 -168678866.933 -36702387.182
209410750.176 46628425.636 -821570597.640
-322849608.763 111306564.422 -273734743.050
-666001511.351 326470605.299 525464814.343
550002908.100 -376178942.306 -23865522.861
-410804369.321 271032200.626 269910436.174
-132822545.198 454251114.263 211843179.103
-240399149.794 -178419981.966 -162777556.467
-241421077.936 319594524.100 188693023.848
-175050542.792 67399920.927 -287713151.423
85986111.881 -148480378.408 -157290445.188
-745428087.274 -6159822.741 150415574.472
341213695.086 937009315.166 520439871.723
-734679666.606 360421256.223 -424408709.376
-400498778.213 -96336762.643 -185082700.524
-118079347.077 -403683267.106 -155920771.391
-265554125.004 245246896.127 72146479.452
-36600498.779 242166984.756 -401228112.946
52259797.195 232998876.489 -447577308.402
-837003915.100 488416642.724 366166684.149
-18084027.516 -893890555.976 271578791.616
15030777.690 -17548332.229 -224942732.855
247479229.840 -192530273.595 -62073673.798
190867777.184 -249186317.647 407145519.183
144497093.841 -256348902.230 418649955.379
-373914321.250 503171566.965 383416802.543
-237631867.945 92397341.122 191476958.810
-134853508.750 69548696.302 -121784933.371
-168262160.826 103785850.610 -453185826.248
155201285.272 209004218.136 233971764.347
505293775.700 175340070.595 698234775.950
199743707.474 -436631156.188 122911973.099
-39465371.453 -569926855.280 -458593253.275
-56179367.040 -128640019.113 -419873511.538
-70217762.434 336068468.641 -47527268.918
101838264.092 -25212297.733 -80475542.991
-108924611.439 395159791.452 250533016.863
-47305585.539 94331238.960 -15639422.119
240995080.556 -334564325.878 354160326.701
-133277372.162 -146618106.417 -379785170.397
194679728.524 -202629517.857 -917082648.425
541578760.657 52573370.840 -92247145.262
-389867466.535 366581078.965 -197357298.441
-47404967.021 -22275638.054 -376991565.885
-373192686.343 670776046.211 323965546.415
-312038873.220 286718260.863 215227879.602
-168890860.617 184937933.937 199398826.871
292871498.014 2650156.296 661592017.658
690480334.350 156860602.371 770686920.610
121184884.097 -387495825.948 -54881856.734
53705215.797 -447160155.525 263520475.466
561760364.178 12749400.558 888618359.390
-196187103.871 157934990.058 173466885.442
-715721619.244 -279913805.509 -42833597.905
-214127699.734 -63030744.332 273071662.638
1010883367.993 -13179155.633 590534795.064
-166270591.735 -194822300.661 641108867.441</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.166</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.28669 1.03062 1.18216 0.06808 -0.23948 -0.10266</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_-e5">
    <Date>30 Jun 2025 19:10:45 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_-e5">
    <Date>30 Jun 2025 19:10:45 GMT</Date>
    <System>0.005_-e5</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.481207</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.375200</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-335716914.258 -325324591.766 140621753.231
-322072821.610 -750638864.313 240645544.244
-299268979.484 -564196787.614 -121079593.445
-86905077.227 310139912.450 -209722861.750
-295509315.338 -76209899.965 408674561.484
-378391680.857 -1118079453.428 -398039668.491
356865114.610 171902029.995 -247792773.940
44013462.024 -190453124.066 -444328339.729
164774139.398 335065706.799 -158024435.631
206084604.172 -314365837.354 -136433405.719
352974374.347 162375792.500 -285620947.390
740525088.419 -408697076.314 194739715.545
474076351.009 243742753.364 452356393.769
568248631.974 545717319.389 102269812.511
23085333.459 85807763.306 323878162.337
-450161406.005 -515419586.603 31464356.338
-463407256.461 -91537830.972 148038118.726
-197578086.490 314938844.121 272901908.322
167826314.830 108871285.664 -54517457.966
190636961.454 171973655.841 703842398.468
-63234736.015 -358200855.003 -224848365.213
121256689.456 -131719930.484 -2347014.572
-153782010.267 315655102.579 257325338.276
-128271589.575 160728398.046 90071138.465
-80061005.818 287004764.246 35326267.018
-481611258.019 -29294970.945 -486684011.190
-413364472.116 -563408903.310 -463091742.638
-11826754.516 108083401.360 397708755.015
-88960751.850 -535832952.665 114020822.221
174759560.974 -370807003.869 82949873.300
-171446307.703 3724543.983 -75564128.046
661040495.198 244459011.822 88176623.002
-481296102.328 -336999604.637 384287062.009
-296720695.027 281990955.038 10073700.983
270633324.541 394228655.456 98302611.180
105218667.014 -8881604.883 200672163.304
15790732.664 168678866.933 328372354.123
-212044448.988 343875685.836 273725252.566
385311138.940 -22705393.129 157537376.835
370359329.238 -207070320.299 393936914.400
155565504.975 -224188897.452 26317469.953
542496830.674 92827096.197 258922783.686
68916849.878 271461955.701 262967520.480
100074287.549 594064765.325 234395075.742
346248307.256 -477672765.849 -168314627.086
30360595.155 478818779.383 225697315.857
-431963671.748 168463989.395 33372122.666
-70462903.424 811807336.653 637078993.103
27259892.910 -89245803.906 -212374109.004
2350416.821 -360851011.298 309859285.109
-393956074.433 -203059272.932 -320722665.977
140520222.960 -224976781.756 339929435.644
253149704.431 585971044.746 -219616601.670
-4008923.647 513342437.073 -371604910.482
-35040299.041 -14110291.629 -922914998.439
376253098.799 -8022094.733 -113589094.737
725526005.363 81939967.631 -17525163.361
519444982.506 556389570.418 636046858.214
604162413.664 240161461.073 -229841076.001
604691373.842 -315225347.504 10393333.318
-25830411.158 -8308598.116 526313764.987
-664924789.094 55653282.211 48475780.109
-104717641.091 166816594.941 286241589.223
460855748.821 -251621596.406 -366431701.435
-61066429.046 -163665057.725 814376452.722
-258913293.202 133797080.013 -424099283.788
383437395.102 307346504.462 496752698.333
-346327275.245 763889645.792 -608181364.992
318139642.768 195037178.199 -37596104.259
-392973361.687 219246714.090 158313447.725
25809281.401 382625268.431 95541775.697
-556010742.533 387280948.410 -908531364.311
266570681.174 -320740537.633 -609943909.010
869244521.394 -523728184.719 283805937.112
1201221110.605 -138023004.917 -350183993.018
-442159495.562 -147835745.796 338544362.193
-284179110.102 94259613.114 242101169.593
564762759.335 359633371.919 -117415371.336
-44417971.517 485265105.508 397125896.052
332814258.714 113741843.180 531937682.486
242155068.379 -28435460.795 -319920272.424
393595794.177 187015083.466 62009210.134
37735238.334 -40110473.666 167269062.266
80966720.299 -233142128.181 785364938.804
-485045559.726 -227913441.435 -198685070.856
-305412008.545 -80220947.331 114840585.150
60186679.096 -470653432.958 -1223577109.331
-457245962.695 -21344502.058 -80576177.934
191963301.343 -28578712.487 -169488223.904
-312414015.932 84231994.698 694777553.829
404887142.149 79003307.952 -5505734.115
522394732.338 179064614.578 125576829.348
-123946256.777 -104215605.685 -672375177.078
-1009573681.216 493430451.932 -60254365.943
-698237641.002 -164739445.412 -384012733.305
171262049.063 206640565.224 431615747.028
291362332.011 12821026.404 -4643532.607
-342406810.070 165312452.179 -759015595.150
-878610912.729 530747517.610 37985572.230
281984838.600 -14181917.475 226756131.540
-281456952.817 267236030.797 356852580.008
405949897.279 -77785668.573 -96109772.204
-203694255.692 464851739.446 -655097840.692
405148399.055 -65680900.627 156297704.760
309444927.001 -51857112.382 839369015.311
-336187499.006 202916021.240 -76262484.408
-381620056.970 27217821.416 -1030432332.277
262883717.717 -7592339.658 207297774.518
-112580596.525 259643691.139 92044263.785
451574413.710 -18049713.150 18032635.650
-538857677.767 -56297914.823 -207128199.268
-678279869.648 -299252783.883 -165145879.861
525052425.958 46843303.174 243193112.437
-442790165.076 102066830.310 -544030886.815
-246688475.560 56297914.823 168277023.281
4899417.541 -66039029.857 326697731.381
-244819745.563 370090745.411 -430796879.427
-142273097.428 -282062580.884 76283972.296
141589603.522 595067527.167 223325232.082
110269036.968 4154299.058 100695108.448
363713304.531 187874593.616 -201648608.750
-165297727.604 -48060942.553 177791860.109
-92521294.900 677652127.411 638026608.966
-354800128.568 -671563930.515 -673883447.753
-620195959.463 -130932046.180 -167006193.769
-48521800.003 -724065675.509 -700049069.964
-849487.841 -166816594.941 -253844121.346
-60008150.559 -100204558.318 -309430422.676
129512694.176 142893562.434 -854244184.879
249248936.487 -454107862.571 -404707539.219
299352065.984 47344684.095 39712840.297
100612380.079 -709095873.731 -209325693.952
-54679512.455 -409771464.001 -269449879.107
50168667.556 -563480529.155 -102371163.716
-293598683.959 -51785486.536 -173638788.547
-83655034.160 234431393.406 947042673.535
700688155.568 -127708883.117 1135015853.133
21784599.970 -127279128.042 -626170308.604
213800367.573 -592847125.946 1230851654.764
58582608.253 275473003.067 -318087176.508
-92587907.353 -333704815.728 296227906.128
-468315627.289 -75636893.198 -583345663.986
366348077.737 156430847.296 -437004551.219
-513434820.219 120617924.380 278200463.383
-317992987.932 -300040668.188 -190245344.694
-245290330.311 -125416856.051 -246576380.411
-306697521.448 -389931104.706 -399364575.855
-242211295.019 31586998.012 -189626135.387
320494894.364 114744605.022 -241508999.212
187874156.248 -50209717.928 -57475623.887
304680883.155 -410129593.230 22464333.495
-315109134.290 -344090563.374 -469220804.573
458920406.371 236866672.164 950906016.740
36596201.201 -415859660.897 456563005.986
257234372.883 -214232904.882 -476671550.688
837201424.604 -139956902.755 -99185942.444
-44591665.279 -724280553.047 -531861758.615
35898202.971 -82154845.169 234664390.605
200095392.575 -633029225.458 161013758.990
377435111.707 -831862573.486 -271091374.688
103860453.423 -491783057.478 -84760227.868
17173836.391 6374700.279 -92497658.223
54547720.075 174480560.445 -327623501.224
25369495.959 219031836.552 779137748.848
234612461.542 -394873288.068 158378269.520
134974199.055 -578808460.163 184344233.438
95551087.115 -140315031.984 -342920549.660
-211674678.248 192888402.824 450283886.967
-216470595.794 10887128.566 -6915876.768
-229677051.789 320310782.558 68114993.523
139704399.477 285715499.021 586606809.128
145940542.721 517854865.361 416582641.483
137961552.691 290227927.309 175971477.860
-8222161.296 69477070.456 -51376286.864
-623670909.092 710313513.110 -926678602.031
-272988397.072 283065342.726 -152171134.926
-48003941.901 288723784.546 223352629.139
-118824260.529 126491243.738 144458773.774
100616677.657 -230348720.194 250798750.412
-138221735.202 -98700415.556 -795750572.295
54359521.988 12606148.866 313355722.626
-240034213.829 -618560804.600 -779960914.026
-1073523068.575 333418312.345 116644851.484
-266493682.909 165598955.562 125037125.227
-250476253.026 474807732.016 343535998.587
-193687525.293 -1647394.454 -520201356.166
136219780.299 69978451.377 -90982403.984
-199276704.041 164811071.258 252412669.870
342552032.380 440713829.400 960356210.838
412414886.530 -27790828.183 226509199.893
-185699581.977 -409341708.926 -533861922.861
-309367570.604 578808460.163 337587076.781
-100244220.930 495149472.232 -187767074.939
-167207284.588 68975689.536 -356828227.068
-218628337.886 279842179.663 -268355608.408
47832575.994 -33306018.312 166506421.306
-219261872.452 -257065160.689 -63364021.475</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.156</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.28513 0.97166 1.21017 0.11492 -0.35697 -0.14461</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_+e6">
    <Date>30 Jun 2025 19:10:48 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_+e6">
    <Date>30 Jun 2025 19:10:48 GMT</Date>
    <System>0.005_+e6</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.508204</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.371200</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">37344875.034 705134715.868 -175196818.904
-169679645.174 -803002913.578 426531911.926
383323330.230 -938182501.029 689327140.281
10202270.180 216642677.964 -283996478.721
-35303346.604 -805487629.699 226409298.673
-542980308.155 -206644005.524 -509832770.628
349893906.529 371794541.094 -14826550.087
-435362876.572 37044581.799 -595568908.088
717011787.856 -100779448.409 934932165.637
42649876.462 -184901306.936 678296760.023
-131721470.002 201168175.386 382768520.123
398962931.414 -633095496.790 606742540.038
-113352190.772 674998848.208 663685087.474
159717144.012 289900260.295 -57587180.048
423224905.810 635194326.256 308922273.071
304963448.882 408865803.687 -19768733.449
-51919214.169 254043421.508 -180568757.341
-606396437.758 4810780.003 358988739.307
-18493550.849 -166268980.143 -1185336122.663
-100089508.137 326434325.686 438779931.563
-350325992.145 517298163.425 251621596.406
-307806296.471 -217187933.124 108728033.972
931777498.799 488307600.198 668269141.607
185591068.142 -318554359.007 -16402318.695
91728570.897 496710796.951 174122431.216
222086276.270 -247664383.809 462559712.379
516667672.976 -556535226.067 350107134.424
-324342658.851 552687998.778 224117271.606
88931385.070 498221932.678 -442432849.700
403243497.779 319159422.122 152133296.546
-173385589.599 135018428.291 68975689.536
52925563.593 -140877100.968 -416074538.434
1044757590.976 563805294.857 -488273391.032
-90769315.761 552104065.420 481468935.678
-853317519.707 -127724364.693 508686757.094
-404929043.531 1099967675.200 382840145.969
798335923.359 88252725.939 746842694.484
588221802.981 -126744158.867 241522352.143
211384233.627 337259028.357 222971258.073
-11641421.482 129815136.200 315153721.658
-300499161.075 985606628.084 533899054.827
392000676.621 88982060.673 423523626.401
32864113.179 348664083.070 277550152.597
398334768.820 592281044.099 803283860.999
411708114.079 256752148.862 8308598.116
635966278.634 -974268902.087 -610968464.942
-165709936.923 -156159824.145 -530102884.998
23889696.735 -330469751.062 -163521806.033
33728105.344 31717555.286 -372167894.940
152593013.795 -183886899.554 -245891528.739
-82110055.009 125335627.805 -946034171.741
-66766270.416 -24257497.752 -266233268.955
680999340.946 666638269.100 -36887310.603
-434251236.497 -178408741.562 -143466569.200
-411839190.196 -548125762.014 -300112294.033
371944956.311 -140027254.995 -23779780.816
980976167.275 262419937.466 -108584782.280
-10508293.519 20368010.950 219318339.936
-490183492.825 -353322478.133 -852490817.085
-321959831.132 -257191397.107 465209868.675
108289644.347 -82497195.125 233930012.485
-246185658.980 -111550610.424 -129427903.417
68332737.455 -86623227.762 -56297914.823
-216795062.904 -379003369.403 -17046951.308
-143963119.823 -317085840.925 826705512.586
-420682530.523 382029580.303 -282850465.188
588491655.042 -120083629.834 411848613.530
611721136.417 386539529.873 -422520864.559
506233512.671 121787619.357 -119257033.309
-563296569.108 556723424.153 101708701.081
-473709087.189 -554059284.167 -317302497.033
-644726532.460 -392187084.050 -42545752.424
231485973.831 -368950440.045 -65824152.319
196624919.590 -291292496.374 -781151474.637
-248079995.377 -442528908.170 -261505963.130
275424049.182 -123670137.415 -321743299.475
281011795.403 191111485.648 -322674435.470
-237051515.902 -12013520.077 -51498983.153
268307618.792 1119877.099 191957266.828
-138606010.267 -311154288.495 -249401195.185
340389455.514 162527580.703 -772413121.446
192556187.988 -296869140.520 -234503019.252
406521116.970 154125279.278 -214161279.036
604565848.762 354970420.081 -743691157.267
133679374.734 -153470256.824 -107510394.593
-823315414.150 -9473472.643 69548696.302
-205995966.634 114614962.326 -183720294.557
669093081.244 558584633.390 -890667392.913
220131952.852 362162953.408 621927219.354
-617778213.926 -685490667.680 -461270447.154
-396740725.659 431821314.490 574152780.184
-594485164.216 -175644503.830 -522868674.569
30446009.510 -288513396.187 20699869.445
-238380183.646 -139504203.987 -323247442.237
581281931.404 -215829361.402 276762268.292
-155389483.359 127810853.442 -38391453.366
131775547.853 -50897286.027 -21487753.749
239541424.929 -324992309.333 -490637043.945
-124959589.764 -96955499.665 -276833894.138
-92767331.218 -52556330.050 483331207.670
-184107687.604 183607557.010 201268626.786
-398947889.893 197323813.149 -121119305.301
-144019346.463 135159890.221 -831790947.640
44444473.246 529776896.277 -53576132.682
-347280263.080 -930196169.304 31658623.857
-288770355.515 -124623304.316 127207502.197
221910970.917 -549996640.800 -101207320.160
763042246.305 310309456.363 -409699838.155
-309041312.837 -95635785.207 336641475.407
255355794.270 53439124.117 281561199.963
566912085.337 -197958601.175 6732829.508
505745021.349 -255822618.638 32016753.087
-101501620.513 -140132903.778 -193819538.820
402100700.267 -197833076.095 -517138606.903
293952338.783 -343751056.533 -162733921.729
-342018416.494 87952074.572 43047133.345
-105045868.581 131552790.080 -128496767.421
293163196.095 -28093981.098 -578307079.243
-192706424.138 -502546549.213 -1188845789.109
416582820.549 197791890.977 -442361223.855
-425949032.818 53351740.039 177273968.433
-297508942.387 -525634568.659 -297247260.200
-76891363.265 -243120769.881 -455325501.950
323180164.107 342064973.585 252337854.864
-479687912.973 32499714.411 643056843.874
-417574307.516 -230952178.879 67972927.694
128012839.590 250871809.232 678010256.640
-450242343.717 -142340963.341 312718442.900
50923966.821 -27846512.254 158221493.442
-776858600.189 202422888.982 477457888.312
-543732921.434 -994311550.598 -132221311.405
85014143.079 231497075.907 290800934.075
295849898.364 -42712370.403 359633371.919
787231520.013 -25389730.387 456399889.638
56342316.858 -934571640.508 66468784.932
-151789545.847 206303780.630 82298096.860
254439873.042 133304232.022 -505821723.261
-586831894.756 229738650.401 437204162.955
345587554.699 -512845514.889 575155542.026
56491478.614 -106075854.681 -816176513.249
508183180.380 -457527095.897 -56083037.286
-33594343.241 -85222396.527 -447375033.063
71820400.751 380583445.438 -32088378.932
-381148935.025 -504582347.540 88959300.523
444766334.513 -245785805.196 248326807.497
-297199337.733 -133770340.127 -275687880.605
13902663.568 25750547.840 -55438404.673
-834489295.001 -381828310.419 -118898904.080
-413411387.338 -205750288.447 -22777018.974
-135843563.192 -12266539.958 98199034.635
199774327.715 397167260.237 263224983.430
-421674733.753 -195200630.744 311214300.137
63172063.009 287276589.164 176700961.666
-971048762.997 -79082590.649 259428813.601
145119884.463 -460773736.715 104287231.530
-166239613.363 -631897367.966 -1862271.992
167256706.731 -462548099.071 -655161611.820
69427187.220 -323850765.280 922827397.691
-442174537.083 -389828430.205 347815107.357
57402206.936 -327115491.738 -388641839.481
-318718920.417 -321591134.786 -201268626.786
107105482.650 -411041989.550 560830372.860
202651197.793 564334792.232 -974541258.382
178475354.015 207053886.988 -173191295.220
71536402.497 551483423.587 -528670368.081
-298248662.933 -172445673.563 649431544.153
398346587.159 -300606779.581 127279128.042
56778520.986 237512610.166 419655830.726
39945625.751 237841195.787 356983215.624
76901570.012 -276668018.834 323032564.699
-605072425.723 449317469.202 -203489028.007
71129744.216 599545382.786 -7663965.504
-294261227.174 839760811.137 42330874.886
53102301.472 418735190.668 228271570.665
372756303.150 366293820.820 415501531.668
-524197566.146 388304938.942 -276117635.680
358989013.277 229093118.431 248470059.189
393704128.946 -105343117.699 -26788066.341
-478464535.880 -27096047.764 -38391453.366
-366023073.430 63301169.403 -76424777.502
-412149152.981 435369502.004 163593431.879
49297154.630 -207981447.489 734379797.309
-388212541.024 -601474457.935 -74347627.973
283299897.349 -265723879.319 -133510576.630
408297449.049 -98002138.878 -18336216.533
-331130324.554 1615710.116 4082673.212
289271381.438 -648793831.536 -124199216.672
-410979495.608 626464334.539 373672037.702
-234171601.706 555041101.585 192387021.903
179936172.271 367635381.297 -71124464.911
2119422.025 298244723.487 88028164.527
-109780545.646 478305346.443 -485121853.816
359079083.341 49813401.140 -542637408.018
-488526060.393 -42183947.423 -108584782.280
-956556435.968 742214752.682 40540228.741
345548697.434 18403480.785 -10600625.183
-426716329.487 -184086020.650 -730512001.634</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.134</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.25849 0.98963 1.15244 0.13644 -0.24536 -0.00674</PropertyValue>
    </Results>
  </Calculation>
  <System id="0.005_-e6">
    <Date>30 Jun 2025 19:10:51 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="0.005_-e6">
    <Date>30 Jun 2025 19:10:51 GMT</Date>
    <System>0.005_-e6</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-1428.490282</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.380500</PropertyValue>
      <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-273098164.366 -1112888879.480 690902908.889
286311782.990 668268662.606 272106588.313
-171455798.187 522296783.382 -294024097.138
62840075.138 -620624105.633 454036236.725
-4311186.606 682153777.731 139240644.296
648281703.537 -402635569.613 700429146.385
143627013.441 -336927040.486 105289993.372
193944842.753 -379633501.720 84590123.927
-390862355.752 -85997034.891 -383842907.810
47354649.550 204538550.627 -455970134.563
114855626.672 101709336.764 -154353697.767
-322807349.250 577141931.640 -672495066.511
118178907.625 -202047567.205 -654087224.132
-277849315.480 -234266506.545 28721964.178
-538396762.568 -739020578.124 -162447418.346
-145855844.629 276254376.989 291302314.996
108740173.733 234058611.228 -24639290.966
284230322.901 523292746.993 -341225529.541
77052701.491 509022640.540 1120443106.340
356225133.677 -159981086.903 -410344470.768
641399132.995 -519832659.820 -71554219.986
360545989.832 193145135.186 251191841.331
-414805414.076 -36706684.759 -220106224.240
-268810614.438 458879400.318 291373940.842
-13515702.517 -277870445.236 -35168290.303
-286023308.093 -295025658.791 -148193875.025
-368733412.376 55877462.213 -436058149.421
-193272092.791 -554580723.583 825989254.127
13302614.294 -752826008.998 359060365.153
-312711981.313 -971526868.506 -6876081.200
239049889.490 -158125249.639 401247988.347
-67589614.660 38723860.250 528956871.465
-707305887.890 -630571565.273 594852649.630
-194132324.576 -67813625.893 -198976599.720
380473678.143 428629109.654 -337429359.712
360593263.186 -733406688.305 -133725454.167
-670633583.751 -143567384.551 40182099.511
-426624826.897 392589086.622 253985249.318
-65121730.718 -62835419.429 7162584.583
-506537924.418 143274612.077 -207428449.528
291215856.240 -464338577.343 -21774257.133
63413264.552 -104844956.827 -721988525.980
225537052.025 -320248320.849 -222398251.306
-44235324.469 -360675096.226 -332200672.966
71637216.505 -224654437.023 -56441166.515
-344823660.279 1024676801.463 403826518.797
-185907656.360 185117797.408 630450695.008
49785645.952 489328991.143 634318490.683
-123830580.313 262055896.830 372812527.552
233925028.191 685614402.102 502383682.661
287747352.978 10532109.261 656522502.890
365627159.093 191438817.809 168105860.166
-318210015.602 -363007427.408 75708519.044
384931877.716 34483225.543 130645542.796
733854889.837 592246484.413 -44981031.182
265040385.414 124503688.406 -568565964.209
-256287831.414 -433977086.858 -432118727.901
432844675.158 233078226.336 -281632825.809
543841972.465 453175440.435 630092565.779
474662433.156 -818867.600 -621712341.816
214128236.931 130034849.855 -174337308.754
439648814.909 232951984.993 59592703.732
33548144.282 211451741.409 -174408934.599
288219728.383 314083624.833 -134298460.934
-293329190.030 48760136.494 240018209.381
773039665.285 -236438215.764 258640929.297
-512315301.252 382203990.328 10887128.566
-218879208.979 175652382.723 -558036964.872
-33868313.814 319438227.469 -385705179.802
177695522.745 -347084365.167 482471697.520
289490020.699 908151565.889 338503747.399
689819581.793 540780664.681 -43262010.882
485744632.351 163160399.006 -836446627.619
450896112.711 33215619.214 -193819538.820
766922779.821 267792446.676 348316488.278
10235576.406 -60068495.712 491496554.095
183714459.253 -116935475.169 62314485.873
781198437.312 305288453.189 -96981395.256
-555679470.926 54837090.300 -173477798.604
364383010.375 180835082.254 10600625.183
-131073610.177 29325416.149 624792253.187
391311094.480 150891173.061 227841815.590
1593864.096 7238195.089 369660990.336
-576311245.701 -376330455.196 804071745.303
-270201597.057 103038720.771 13107529.787
705075624.176 311472846.435 189163858.841
344858040.899 364291686.851 -9382985.804
-961395150.225 -442974065.584 403038634.493
198046701.516 -200057251.574 -655662992.740
742301241.432 991151935.727 319737775.791
267790118.821 -580574263.625 -856358612.760
543765690.463 -93043450.580 152992806.696
-110471918.444 276557714.342 132651066.480
-97998199.432 194935434.392 606241159.117
-367209383.916 -50769612.158 -664687849.315
58919609.964 -355188522.145 -61025220.648
-282520782.341 246474492.008 -263439860.968
-947622846.512 882998023.205 568064583.289
-66859026.466 159057107.717 -81366960.864
158378448.586 -109119972.155 -1062211293.679
-273751038.032 29828232.729 -139956902.755
338439787.805 -168835529.305 -204849919.078
215866607.074 51823772.133 652511455.524
2418640.866 -493710908.713 -136303984.617
903552441.584 569965335.163 69906825.531
368458009.278 521569418.371 -665045978.544
311562379.302 53280650.943 -881284407.109
-472967217.854 -810912605.168 312575191.208
-46054453.258 -114215108.543 -445512761.071
-149271344.434 -345036748.502 -150271024.554
-572950181.879 108584923.742 -158221493.442
-802661793.355 -66326664.040 -57229050.819
-420610367.032 -209912492.362 363214664.211
-833970899.702 331333385.096 432906612.205
-686588877.825 550948554.240 74347627.973
70901614.471 -31839499.050 -109229414.893
79724362.238 231121037.866 -30584236.170
-549115100.193 188005948.628 360851011.298
-117326554.732 485688047.579 539915625.877
-401066416.589 -213874679.852 620566328.283
-57805642.034 -144685470.993 -256778657.305
-227846999.990 513632329.723 375247806.311
-617717331.577 423340224.143 522080790.265
-711849680.883 -299313387.786 -260216697.905
-185739513.636 -34128496.325 -562119638.085
-118403097.923 83721109.415 -65394397.244
-415220846.578 -202879685.669 -346096087.057
144270933.819 -251260919.071 -531535401.915
-479946662.958 293755366.476 -710027009.726
277029015.353 -695510648.943 -727217212.726
305778377.037 833916284.653 5228686.746
-277772138.148 -346647265.711 -647067891.241
-724236553.015 -354854385.485 -859223646.593
-716423198.789 -524301603.337 -737244831.142
-404107310.879 833144332.275 -22848644.820
-144700333.449 -35100286.062 173191295.220
59444630.695 -345732597.943 169610002.929
1166413955.150 -463583099.012 -469650671.116
-262637323.267 492917110.316 -526879721.936
277603279.161 -64700389.046 719624873.068
-824620803.349 31674221.378 -178921362.887
-45975306.203 -369059670.143 -37317065.678
-484924332.225 -522648468.483 -238585692.464
117499890.362 643708722.829 -129284651.726
-540036288.426 -248817388.068 -209792102.440
6507069.698 196199459.406 17118577.154
-463606735.689 -246907293.887 -105791374.293
131607046.998 327301003.838 -171114145.691
164963770.010 204331192.507 -176056329.054
62362864.958 76652310.510 -464923365.291
-291282826.825 -450610144.734 -353043794.103
53425156.990 -146341291.833 -344377066.757
579681083.745 -281258010.787 -322746061.316
1079043486.081 -28602885.913 36744058.911
-337399953.089 126364002.314 -761454367.033
243633076.945 328583830.754 -802925731.770
-177064853.230 169597095.871 399242464.664
337670521.413 468919078.812 -423881755.630
506502290.337 -14276552.820 -587904942.584
-144092226.217 551946666.640 -206425687.686
140555319.844 10164129.179 400101974.814
-28499923.116 232068116.532 -323677197.312
-265172714.991 -377987887.627 361925398.986
30901731.803 98347914.810 395446294.835
-263160195.210 -489790801.670 982348475.577
44907179.102 -144142185.557 -264084493.580
2654291.371 -198898338.145 170899268.154
-19207485.930 -147955390.357 13537284.862
-214848439.312 -217563433.967 -38677956.749
-467522007.957 536311542.099 -160656772.200
354552301.593 -84205124.094 254056875.164
633936568.542 -783076299.661 305985613.392
438012154.102 -536313690.888 111736319.497
-215496120.071 39070352.445 12534523.020
-226690056.285 231501015.353 -485623234.737
649231468.189 -366533768.903 120403046.843
218028288.612 -200866807.756 89675558.981
-293548187.422 104412871.212 80793954.098
155524498.922 -276588334.583 173262921.066
-213229147.882 -343405996.864 102281707.847
451031844.537 -600099770.297 -135372848.621
18108380.456 -5183415.795 -697564112.552
14907401.400 204242554.969 -346812345.516
-348214269.947 241439700.773 486411119.041
-300034485.496 374927475.172 464421984.371
-391028528.752 48086133.073 211726000.278
-242747417.826 398134215.199 208001456.294
-9387521.091 -517520204.934 108083401.360
472521523.243 -255525727.652 137808127.380
301390729.363 -348136018.221 28507086.641
77152262.039 -339313628.586 461915079.767
529808232.781 -60560210.216 805002881.299
-157376038.609 739286669.804 950331722.491
44812095.197 -124875070.738 99774803.243
704900318.823 -704110459.871 -174194057.062
-242427785.491 -620026384.213 148623630.100
-110987448.692 -273458444.623 1028690397.830</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.200</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.32777 1.06168 1.21044 0.05045 -0.30605 -0.22701</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>