Stage_1/Job.xml output for 1024: Optical_BPADA6FPDA_6_geofrom1019

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>25 Jul 2025 12:31:35 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="">C138N6O18F18H85</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C276N12O36F36H170</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">2</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date>25 Jul 2025 12:31:35 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-3558.761241</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-0.405600</PropertyValue>
      <PropertyValue dimensions="3 530" property="atomic derivatives" type="float" units="kJ/mol/m">-4901312751.988 4784680081.176 -6017571210.096
3155090301.918 8313859265.797 -4321206196.351
3300815261.156 -2160155119.097 -2615407270.236
5508298052.367 1420568011.324 -1616150406.887
5605957491.596 -6097469596.427 8628287875.857
-1741426438.753 2773939160.793 227678778.991
5227599631.787 2141656218.304 549275054.315
-2452342885.468 2504519272.320 -1260982052.346
-666329352.496 -9200752435.440 -1575252552.143
9988773987.170 58678671425.674 74043615988.607
17050347265.097 -24546723766.791 -5896300638.231
4688338227.474 -54514205203.563 -54559688255.940
-7944882614.938 17872204413.148 17625815919.680
229259881.623 -2119942408.826 14578293300.151
7498642748.800 -742538499.352 -5510142672.104
405183901.130 -1622053190.046 920992283.071
6025951054.045 5069067741.231 -3483801539.086
1619786942.941 -9672131833.425 3360528237.220
-774318662.253 -1659156398.475 -292135062.950
-138504590.553 -11996616219.395 12813993576.656
-1262615858.399 -3046573957.950 -7033429651.079
10963787276.830 -12740841228.221 12821424759.026
3817572304.676 -302991967.689 -12686451297.685
-19661538261.648 8026783731.269 -10036417879.810
6879430254.734 3817677711.518 4833588855.923
4586093590.612 -7262531422.439 -493672945.094
-1903278644.837 -7125449824.255 2395423190.720
3805239704.147 6514617174.138 4456812098.745
4011520894.187 -2470262048.629 -4936887561.205
-3132744051.387 -7983145298.629 -6264223220.669
-6481941053.079 5712998139.775 -6999435944.494
-6035384966.415 142773567.659 2853837547.124
2534191298.378 -4663620322.995 402601433.498
-2570872879.438 -1537358792.399 -3061120102.163
-571726711.688 4746206583.801 -8866454635.640
-813371897.261 -6560996184.673 -5233555118.367
862017154.901 -895641937.539 -1772205236.654
10716081197.835 -8340421790.013 -5938621485.344
8989148199.874 5934984949.291 639187090.648
1333133035.781 -52703.421 -813424600.682
4803916829.864 3304293686.946 -7159074606.893
2805666620.272 -10602716139.129 -2960878195.302
7588080454.343 6191808720.129 -6407945449.907
-3506147789.617 -2199998905.420 -11511428525.092
-17813756.319 -4778144856.965 -8111320018.654
-988399958.610 1341881803.677 -6978301872.648
1869495751.936 -5537548451.057 1476855265.019
3904532949.429 -3118883051.648 1142293948.113
495517564.831 11453454761.923 -4168893309.480
5267548824.953 -5561792024.746 1414928745.270
-705013663.556 -649569664.598 2078201299.344
-5120506280.188 6586978971.257 5484423402.626
1050115664.674 5542397165.795 -95182378.439
-757927898.303 1651883326.368 4370220377.939
-1514907135.026 4720223797.217 4737457815.904
-175186171.612 -242435736.888 4504403287.965
-2672537778.668 1057019812.833 -2004627323.541
2439272437.045 2199629981.472 45588459.219
-1307097545.776 3316573584.054 803727171.206
1697735302.692 -1678340443.741 908606979.121
-1973795822.219 235004554.519 2412077471.776
4798593784.337 -1373767373.420 2880452774.760
-3720492603.079 -404077129.288 748757503.038
-3639276631.221 -310792074.007 -1059233356.518
-2359901084.924 3576032525.946 -4168893309.480
-4409906054.000 -191524232.142 -687358017.500
-244122246.362 8021776906.268 -1212389498.126
839987124.897 1348100807.363 811527277.523
1302828568.670 -4826632004.342 9930905630.843
-3500139599.615 -154631837.398 -924154488.334
2685502820.249 -7756362477.796 1804459730.344
-1258715805.240 3367116164.853 -5548352652.375
915774644.385 -623955801.961 1740372370.332
-1371026795.525 -2804823365.535 -4251374163.443
657527881.178 -1173757890.487 -3191508365.872
3010050487.153 -1039469573.619 3877917721.793
-1847571128.774 -505267697.728 -1453507649.488
536995157.208 458414356.403 3961926974.967
3399634175.649 -1511744929.762 3935996891.804
-121639495.813 -432642383.504 4965031188.053
-2940429267.930 634338375.911 3297863869.577
-657844101.705 -539472217.998 5666777239.503
3313780302.738 -1924887047.473 1044002067.831
115842119.496 -3877865018.372 1272471398.138
3476475763.558 3520746637.251 1372502491.315
3835860391.785 -517705705.099 -5741668800.833
2713699150.518 -3173167575.343 2979798723.464
-5046036346.226 5238245722.842 4003351863.922
4650233654.046 -348264206.382 -5566429925.799
-2731407499.995 -4206681662.382 3703416694.654
2358372685.713 3668316216.227 -2775889187.372
-1574251187.143 -7884958825.189 9012285.002
-2243215710.691 -3886613786.268 2660468695.245
-1388366221.054 -1630643847.680 -1355531989.732
-7734964888.845 3230825117.985 1667272725.318
2179655384.890 8942347561.970 55075075.011
2342561659.395 -1220874748.917 -9261782997.031
-2195993445.419 15340068548.191 3743049667.293
4926557690.677 -6872684216.838 -928159948.335
1267253759.452 -10016601393.491 -4832956414.870
-931164043.336 837088436.739 1319482849.726
-14134530494.803 3147975340.075 -6524314603.614
-2534876442.852 256138626.365 18060671846.868
663377960.916 396804057.181 -4318992652.666
-2577355400.229 -1461623976.332 -13426038405.457
-6452690654.390 9661222225.265 8909934958.016
141561388.974 -7581492526.710 -5599685784.490
-10379095523.560 14288371780.885 1148671062.061
-2041414311.442 -1982913514.063 -2690983976.040
-14665886385.957 5724487485.566 1333712773.412
-3644178049.380 11615517781.691 -4726073876.955
176292943.455 -1032512722.039 24123936923.026
-11177394242.397 10520498802.271 29254298742.952
-6607586008.893 -15348026764.772 -13551156327.060
-9515444562.606 1378141757.368 13493393377.576
3875809584.950 1427524862.904 9305632243.355
190891791.089 2272307999.118 -2104184085.928
4623829240.093 -5033282118.329 -12911600312.465
-10419255530.410 -6652910951.007 7759893607.007
2518907306.270 -7907041558.615 1176340358.119
-11262879191.360 9868504780.305 31595595520.241
7715359216.210 6042236411.153 -5417595464.718
4412804742.158 -4746101176.959 5258167616.004
12488391841.331 -11016385291.050 -19557132784.522
-7786139910.697 3265872892.992 -4463979764.010
3992231442.078 5729336200.304 3059170075.584
-6411107655.171 3902213998.903 1361276662.628
-2908332884.502 2603812517.602 4034710399.454
-8123389102.077 9574735911.301 272476686.894
-5513568394.473 9924475813.473 2560490305.489
-7735281109.371 -1116205754.687 2973685126.620
4765864959.857 2674382398.405 2044418406.443
5891241109.809 -4708892561.688 1140185811.270
38216726308.347 14160829501.913 -13695247480.246
-1303777230.249 -9147574683.588 7745242055.952
20225675680.703 8051712449.432 3839128003.891
-17476559831.231 -1481387759.230 -3528810260.674
13104494833.554 1204694798.651 1859903729.302
-5150020195.983 4295328816.609 -80056496.594
-10243436917.745 8633716328.227 3697830132.022
-20177557457.272 -11854844016.736 26215419484.478
7845589369.655 7666450441.463 -3370225666.696
-1773733635.865 20460996455.748 -5380123332.343
12188509375.484 -6620603753.895 -14604276086.735
14112869388.746 -1558914491.613 2804770662.114
-17315287362.779 -7811068628.859 1164745605.485
-6309758976.468 9187471173.333 -5802488548.739
4709261485.636 -101454085.546 -4346240321.356
5419440084.455 -5411903495.244 -4553312062.711
6023105069.308 -6441412122.282 -28617957.637
3659303931.225 -5632836236.338 3002988228.731
-3481587995.401 -1867229504.830 -914140838.332
2042046752.495 1364491571.313 1826120836.401
-4123146739.998 -4819253525.394 3367854012.748
3841341547.575 -1745906229.544 119267841.865
-1880036436.148 -6979566754.753 3647814585.433
1555541472.665 -961573917.289 -10055127594.288
4223546757.122 -436068105.873 1876821527.464
5019631932.274 -3122203367.175 -3352517317.219
-1628799227.942 6334529584.367 5143801192.298
-35100478.428 -1111989481.002 -2782635225.268
363495495.069 5869211079.804 -1200794745.492
5566482629.220 -2944803651.878 -562503613.002
-871503770.693 1070301074.941 -2368122818.610
6048982449.049 -1761137518.231 -1557069871.876
-3188925898.240 1701529949.009 -3539614461.991
1905755705.627 -3936523926.015 -4834326703.817
-3218597924.299 -9020454031.985 1711280081.906
-10676237411.512 -6383438359.113 6902092725.791
-75734816.067 7068477426.086 -6624503807.054
-6226803791.715 735054613.561 7959744979.677
-332505883.485 11774365892.774 -2644710372.347
3320684450.897 -8983614340.662 1055333303.359
3474736550.663 -1566134860.299 2031716881.967
4996442427.006 207651478.987 7111905045.042
3183655556.134 -164171156.610 4708892561.688
1633964163.207 -878934953.063 8404245632.920
-4983477385.425 4402264057.946 -4258331015.023
-14131737213.487 7014667233.181 -13244053492.528
4205311373.434 -7119230820.569 -2486652812.580
-11728619323.291 8183734519.194 -1255342786.292
3057536269.531 -6225802426.715 1252233284.450
-3992126035.236 -3605862662.267 12098966263.099
6402200777.011 -5128200979.663 -1011325946.772
-4928402310.414 3255068691.674 -110466370.547
-12955396855.368 3129160218.755 -9121539193.583
1012485422.035 -12582730965.033 -3542776667.255
11136707201.336 -12146188528.371 15654760675.357
-8006282100.476 -13190559520.149 10735686870.470
8078222270.226 3970043301.810 -8988094131.452
-7751408356.216 4377704263.730 -359437331.648
4965294705.158 2231462847.794 -5376961127.079
-380202479.546 -3700096379.127 547641248.262
-5179007077.567 366921217.438 -1043685847.304
3604018042.530 1117997671.003 -496624336.674
2208853080.158 5450166178.935 499259507.727
-3548152416.204 1555330658.981 -2991235365.834
2055591531.708 1230835695.498 784385015.676
1776843137.708 3102439584.276 -2069399828.027
5405052050.505 1585002685.039 1424626174.746
-10008168846.121 5552305408.955 -2945594203.194
5047775559.121 1237897953.920 -605035273.800
1266990242.347 -3993917951.552 -596550023.009
2562809256.015 2273256660.697 -1655994193.211
-5956329834.821 1919880222.472 1703058348.220
2728719625.521 2444121151.782 466741496.931
3980320468.918 -3350461883.797 3212431624.034
1580628301.091 20080003.425 2706109857.885
724777446.454 899910914.645 2949968587.142
2021914045.649 4637690239.833 1952819860.636
5051095874.648 3232722441.143 -569776685.109
1353634666.574 4374436651.624 4244101091.336
15334007654.769 9568306093.932 -10552173558.330
4558582404.817 -6868678756.837 -3179597392.712
4142014564.738 -1356427947.890 -3613451954.900
-4752530994.328 916038161.491 11225354355.564
-5414854886.823 -945499373.865 -3706947823.865
-7562519295.128 -1449185968.961 -1560232077.140
6700818360.753 -5077816509.127 3976578526.022
-9031310936.724 1530243830.555 -20756557241.067
-2151142834.095 17590610034.410 -963998274.658
-808628589.365 -1067613200.467 2673222923.142
820855783.051 4655345885.889 -2544995499.696
2537300800.221 1392213570.792 1587743262.935
16424388733.135 -4705045211.951 -7299687334.288
-7142683842.942 -960150924.920 -1647245425.314
-1122688275.477 363231977.964 -5207098000.994
3277362238.783 1106455621.790 -3990176008.656
3656089022.540 3482483953.559 -6186432971.181
5850764882.433 -1514221990.552 2332653416.235
3216806007.982 121586792.392 -1370499761.314
4640325410.886 -306839317.427 2038989954.073
380624106.915 6184482944.602 7305326600.342
-3321211485.108 -5839117426.378 -6976878880.279
-3566704020.418 -9816012172.926 -9255669400.188
-7264323338.755 8859761301.165 -5026588783.854
4456812098.745 -6521521322.297 -8917893174.597
-9664700651.055 17447414839.383 1869970082.725
-1309258386.039 4741410572.484 -5165462298.354
17320926628.832 12170748322.586 -11436642.371
-16742243065.564 5636156551.865 3090739424.800
11719975962.237 18691426390.147 5168835317.302
-2530923686.273 6819453761.565 -1528820838.187
-5144117412.824 201116254.775 -1260033390.767
-4648494441.150 -7101258953.987 3440268513.288
-3444115863.026 5873216539.805 -3088209660.589
-4525800876.916 2627160133.133 -665696911.443
-284124142.949 477018664.038 -2439219733.623
-3596428749.897 305205511.374 -3085100158.747
-1252760318.660 -1489240568.968 -1018177391.510
-4737615926.167 4219541297.121 -1349471096.310
-6067850273.790 7067792281.612 -4806920924.865
-4377651560.309 4870165030.140 -1779372901.919
-805782604.627 -2909439656.345 1959618601.953
2764505248.422 -1502311017.392 -1927205997.999
-8020775541.268 -1499992066.865 379095707.704
6496750714.398 13269245727.796 -89806629.491
-1211388133.126 3152771351.391 1606189460.307
-3155933556.655 -5952218967.978 4281784037.396
-896010861.487 -4613710183.249 -1604661061.096
-7143790614.785 -2012954464.068 -5741141766.622
338250556.380 7008395526.075 -716292195.663
7456005681.160 -1190728392.069 2961879560.302
-9177826447.278 1603343475.569 -3058590337.952
-3218914144.825 -6947154150.800 3759651244.928
-6462282677.023 -4079929934.726 7804480701.227
-7642048757.511 4021060213.399 8495844178.727
-3733563051.502 3223446639.036 4149498450.529
-1618363950.572 -1106771842.317 1630643847.680
-4988378803.584 -1633068205.049 2690351534.987
-4800912734.864 -2162105145.676 3282263656.942
-129545008.972 -765306377.251 6831944472.357
-2833915653.962 -2831438593.172 6062474524.841
-16439778132.085 -4791900449.862 14733135951.233
-6881801908.682 4482794885.329 489035044.041
10895641753.396 3234040026.670 -5056208106.491
-3295544919.050 -9998840340.593 346208772.961
-5012253453.325 -3569602708.576 -198059456.354
-3472154083.031 1433164128.958 -302939264.268
177768639.244 -5459441981.042 746596662.774
844097991.740 -4146599762.370 742538499.352
18762417.898 -1051169733.095 -1887098694.571
-131284221.867 4912854801.201 -3071924303.481
-3591632738.580 -1640499387.418 -979071453.082
-6260850201.721 -942811499.390 -3977263670.496
1361698289.997 3316995211.423 -1543946720.032
814162448.576 2085316261.188 -33361265.533
2513584260.743 -1628957338.206 -371980745.860
2173963415.415 -1593646046.094 -2022388376.439
-1564553757.667 4140855089.475 2978323027.674
118529993.970 252818310.838 1476960671.861
-1352580598.153 -412825897.184 -3060434957.689
-1218081467.601 3316151956.686 -2241423794.375
-2673539143.668 294295903.214 -392008045.864
3467937809.346 37314022.112 -244227653.205
-1382568844.738 1786751380.867 -2419403247.304
806889376.470 -454198082.718 -1767672742.443
38895124.744 -1411871946.848 -41846516.324
525980142.206 -3397631445.649 -2937530579.771
2655409166.823 5203724982.046 1899009667.731
859118466.743 -476280816.144 -1848203569.826
942337168.601 1180293114.699 -2568185004.964
6091250592.742 -2206270612.526 1373503856.315
4313300683.192 -1838927767.719 781117403.570
-2039622395.126 -1709382758.747 -1575779586.353
-46906044.746 541053320.630 -2861479543.178
-1865542995.356 5267970452.321 -2280793249.909
2883404166.340 644826356.702 -4533232059.286
-841146600.161 1197948760.755 2659888957.613
2256233455.694 321121944.535 -700375762.502
1868125462.988 3107446409.277 -4497973470.595
-2281320284.120 1581945886.618 5063481178.598
28486199084.385 21768673739.155 -9387111732.318
-1576622841.090 -926104514.914 -5713103546.617
580528183.006 2131010127.249 -2442540049.150
-1045214246.515 3288588067.470 1880247249.833
5117607592.029 -287339051.634 -685882321.710
-239484345.309 4341549716.881 341676278.749
3360475533.799 2598489472.075 -4938310553.574
-1292604104.984 1412240870.796 -516862450.362
-23751323736.112 -3865110790.475 9597292975.516
712392142.504 4506089797.439 -2791436696.585
4215535837.120 1402385331.057 9665807422.898
2523228986.797 -7607211796.189 2887883957.130
7947886709.938 1901170507.994 -1495723089.759
-6908996873.950 114313720.285 4700987048.529
-267259048.209 -688043161.973 12323219319.721
5147964762.562 -3720808823.605 3854253885.736
4312299318.192 7532372938.280 -335351868.222
1026768049.143 -3611818148.847 4315250709.771
1454245497.383 2040623760.126 -583005243.795
1602552924.253 2644341448.399 1650565740.841
-5265809612.058 -11613620458.533 -2522227621.797
2173805305.152 9492940201.812 2011794988.805
-2546892822.855 1131120822.847 -3715169557.551
-463631995.088 8417843115.554 9922051456.104
3654297106.224 -5046352566.753 3379448765.382
3536979290.938 1271153812.611 9469434476.018
8017191708.636 -1782482403.761 3081885250.062
-4166152731.585 2451446927.310 7470024791.163
4959286515.157 -135764012.657 1627639752.679
-2975582449.778 1154046811.010 1217132806.022
-1880036436.148 5486057208.679 2195150190.682
8958000478.026 -179349741.876 -2434687239.412
2198734023.314 612044828.801 -4598162674.036
-2988811008.465 -476122705.880 -3846717296.524
-4170790632.638 1618890984.783 247442561.889
-11783483584.618 -98555397.387 -2094433953.031
2234256129.111 3412704624.072 -5878012551.122
787863441.466 1274263314.454 -5577971975.012
-5017260278.326 2605762544.182 1228305931.287
2960298457.670 1487448652.652 2830542635.014
-329765305.589 5985105902.721 6929393097.902
5604060168.438 -1631276288.732 3020169543.998
3021012798.735 779747114.623 -2515692397.585
1458777991.594 1233681680.235 5763909644.521
-2917292466.083 3631845448.851 2942115777.404
1070353778.362 -5345655294.968 5118661660.451
5203461464.941 -5692865432.929 1228727558.656
2344933313.342 -3708634333.339 5125460401.768
3351252435.113 508429902.992 5346235032.599
-2949757773.458 17941720225.530 -5067328528.336
407028520.867 -982602582.293 13662307842.081
4289794957.398 -11600075679.319 17365935350.420
-2191619061.471 -1303461009.722 -189416095.299
-264518470.314 -2066817360.395 1594700114.515
-3254910581.411 -326655803.747 2628372311.817
-3302976101.420 -4721383272.480 -3359579575.641
-1630169516.890 488718823.514 -168018506.348
-6087561353.267 -1779689122.445 1701161025.062
636657326.437 -975698434.134 -1930157389.579
-686989093.552 385789042.179 7383274960.093
1040787159.146 841410117.266 4450434984.797
-1366441597.892 -3325269648.529 4237723977.388
1078786325.732 -877090333.325 2495823207.845
-3281631215.890 -2154621259.885 -1971951202.482
-1468159200.543 -2186664939.891 1135442503.375
2357634837.818 -2634854832.608 -694104055.396
-1649406265.578 1432584391.326 97712142.650
-144881704.501 -2058173999.340 -1474220093.966
703327154.082 -278115952.948 -2966780978.461
663746884.864 1123426123.372 -168967167.927
3350725400.903 -917039526.491 750602122.775
-2353998301.765 1648457603.999 -2943696880.036
-554756210.106 32623417.638 437596505.084
-2166321419.361 -618896273.539 -1904280009.837
1340722328.414 -1781481038.761 -329870712.431
1265409139.715 -182670057.403 988768882.557
7713620003.314 -7426333655.102 6927653885.007
143722229.238 1629326262.153 7101785988.198
803621764.364 -9236169134.395 -1558545567.666
-8718621539.559 -8780284542.202 2617357296.815
-7770328884.378 3451336231.711 -918304408.596
-6131252489.328 9216826978.865 306312283.216
307419055.059 558603559.843 345049297.697
4200304548.433 -4865263611.981 4403581643.472
2927411522.927 1825593802.191 1388840551.844
-2170063362.256 -3656405243.066 -1904174602.995
-228838254.254 -2106871960.402 -1343462906.309
-10043269324.549 4484165174.277 -2213754498.317
6222798331.714 6996273739.230 38148053750.703
-17033165949.830 4381815130.573 -18696696732.253
-2930784541.875 -1291550036.562 -882149861.747
-337196487.959 -1626796497.942 -1546371077.400
1891051451.150 -2732145347.890 -5177162457.830
2295602911.228 -2240633243.059 2430839889.675
-4478051577.434 -3274727067.730 1795921776.132
2524019538.113 -1078470105.206 -3095904360.065
-4212373631.857 -12425938287.372 -17067106952.995
12750064326.907 -2799921947.377 20976435913.741
13958553771.875 10842411298.122 3064176900.585
-2711116682.886 6025687536.940 3411703259.072
-9580796804.723 516388119.572 -6062527228.262
1735734469.279 9654634297.632 -5544610709.479
19441712292.395 -1525078895.291 23500297341.591
-15401626143.992 -5013044004.641 -5059317608.334
10679294209.933 4689023371.948 -6608956297.840
13138962870.929 -12290543198.662 1383886430.264
609251547.485 -2786324464.742 -3083360945.852
8744920546.669 767941548.304 5740720139.254
-10887578129.973 18332147168.762 -11336822091.111
7122024101.886 4091840907.886 -4102908626.309
13441480507.829 3371174328.275 -8410833560.553
-1973795822.219 7781449306.222 6617652362.316
2935158925.823 -3180546054.291 -12343088509.461
-3416341160.126 1144085864.429 -5234925407.315
-2112985557.245 -1837820995.877 1399855566.846
-609146140.643 -7268908536.387 7029002563.710
1287386466.298 -1748119773.228 5266758273.637
-10794293074.692 9939338178.213 -3561275568.048
-3139226572.178 -7073378844.245 -9505114692.077
-6792047982.612 4165467587.111 -12616830078.461
-10154104619.043 13751587437.362 -5572596226.064
-6674624760.485 214186703.199 -2798446251.587
10006324226.384 -4061641847.617 -536889750.366
2816734338.696 -696844633.291 -1733046594.804
-2484439268.895 7869622129.660 4036344205.507
1643450778.998 3839865851.786 -10892057920.763
-6338324230.684 -19292667017.630 404129832.709
579895741.953 -1955929362.479 -15971297422.259
3761601271.507 1212125981.021 -1789017627.973
-2137018317.250 -1523497792.659 7040281095.818
-931005933.072 9261993810.715 5634838966.339
672126728.813 2690193424.724 3988278685.498
2391997468.351 -111256921.863 -5718690109.249
-3867429741.001 3475843322.506 406237969.551
8605625404.800 -2959402499.512 6242772928.297
123589522.392 1286437804.719 1503101568.708
-4388877388.996 -4310033071.086 4746101176.959
11016227180.787 559236000.896 -12302137951.296
-10772104934.425 2896105690.816 -6295318239.096
-15429611660.577 5560737956.325 13915231559.761
10425211016.990 -759245483.829 1590431137.409
-1391739240.002 10550803269.382 -5018208939.905
-4776932678.280 -7617541666.717 -223831429.253
4700407310.897 -159006221.346 -4516788591.915
757717084.618 -7082812756.615 2519855967.849
1344358864.467 1096336564.946 -475332154.564
2201052973.841 -2139126454.093 -3474578440.400
-3779994765.458 -5146805287.298 -3105285569.014
-3282263656.942 -416567840.080 2278263485.698
-1435114155.537 2414818049.671 -8036270347.060
-1421463969.482 3325796682.740 -26193600.268
1030509992.039 759456297.513 -8624862153.488
-1239110132.605 -2537722427.590 -3823264274.151
1969526845.113 441918185.611 -283544405.317
-118582697.391 -759772518.040 230103136.360
3417500635.389 -2986439354.517 666803683.285
-1155206286.273 -3618247966.217 -879620097.536
4770977191.700 -1261140162.609 -947080476.497
4510464181.387 -1370657871.577 -1684717557.690
3648815950.433 -1058284694.939 -1902382686.679
3132217017.177 -1886518956.939 1500360990.813
1063396926.782 188309323.457 -30199060.269
4194032841.327 -2515112659.954 49593919.220
-158637297.399 -8928170341.704 -6434402567.281
-5629252403.706 7100415699.250 2993765130.045
-1267253759.452 -9110576882.002 -710916446.715
2540884632.853 979967411.240 -3316678990.896
4649021475.361 -4922183306.729 -4233507703.703
-4483480029.803 192947224.511 924681522.545
-6337217458.841 -273478051.894 -175449688.718
3306454527.210 -2064709223.552 -11318850224.529
-4431777973.741 -5404050685.505 -2228089828.846
598289235.904 -9014603952.247 -8927906824.599
-856483295.690 -1053804904.149 -1120000401.003
2367121453.610 -5133787542.296 -4767393359.068
-11787857968.566 7188061488.477 6960330006.065
-8369197857.913 1601235338.727 5553991918.429
4000822099.711 -323282784.799 -1864805147.461
5400097928.925 690309409.079 -2616988372.868
-529089644.048 -110519073.968 -3157514659.287
1815790965.873 -1258399584.714 -5187281514.674
2052482029.865 33361265.533 -3362267450.115
2910493724.766 -1322381537.884 -3569022970.944
2846880695.543 865864504.639 -2949599663.195
1480755318.177 -3408224833.282 -12571241619.242
1480439097.651 1912712557.207 -1297083895.774
-16518622449.995 -3062806611.637 3049999680.319
-336985674.275 5858564988.750 -3289273211.944
-12990233816.690 -11097812076.592 7770012663.852
-794345962.257 6546186523.355 -1242693965.237
-3797334190.988 -6035964704.047 -1941646735.371
-4779304332.228 -15308341088.711 -7484412825.113
5237665985.210 19212399707.351 1659419915.580
6666824654.167 -28917154958.414 -8893386083.803
3743207777.557 -6770439579.977 -2692248858.145
7167717967.947 -4196826122.643 -416778653.764
17796258783.397 -4183650267.378 -5765279933.469
4088204371.833 -8374099276.072 8032317590.481
-2091429858.031 561238730.897 -7164186838.736
6300008843.571 7374315378.513 4620772441.671
-4091471983.939 -7573692420.393 1964888944.059
9336674558.361 7939875789.937 14531387255.405
-1845831915.879 -3032554847.947 3381978529.593
318908400.850 -12796970371.653 -1217870653.917
8785818401.414 7780342534.380 10134920573.777
-7548183964.599 -16252997207.839 -484186329.303
-5519734694.738 -15494805.792 -6056202817.735
-1216026034.179 -16793049163.469 -8950621999.077
-9909613448.734 -35137845153.286 22684764604.067
5391349161.029 22160629081.598 -8804686226.154
-15153076810.261 5382600393.133 -5756636572.415
-9638717864.471 2327119557.023 2694673215.514
2788116381.058 -7312546969.027 1548426510.822
11796554033.041 -402179806.129 3615401981.480
-1680817504.531 19350904297.904 -15895457199.350
15417595280.574 -5391349161.029 184461973.719
-803621764.364 -3922662926.275 1739529115.595
6814499639.985 -3094323257.433 -3495501698.562</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">6135.740</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">0.487</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">-0.12420 -0.32436 -1.01101 -0.48767 0.15876 0.06916</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>