{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "instance-id" 1 "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "unrelaxed-periodic-cell-vector-1" { "source-unit" "angstrom" "source-value" [ 10.5393 0 0 ] "si-unit" "m" "si-value" [ 1.05393e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.43887 9.05087 0 ] "si-unit" "m" "si-value" [ -5.438869999999999e-10 9.05087e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.143218 -0.114794 10.5272 ] "si-unit" "m" "si-value" [ -1.43218e-11 -1.14794e-11 1.05272e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0494125 -0.132091 -0.111737 ] [ -0.184353 0.00430984 2.18102 ] [ -0.11482 0.380294 5.25782 ] [ -0.244788 0.0140152 7.75205 ] [ -1.34009 2.25547 0.00920874 ] [ -1.26592 1.82964 2.63403 ] [ -1.6022 2.11686 4.86106 ] [ -1.66796 2.19179 8.11251 ] [ -2.4686 4.65495 -0.00398125 ] [ -2.76237 4.7379 2.14805 ] [ -2.48563 4.61278 5.50478 ] [ -2.70397 4.5148 8.08626 ] [ -3.98412 6.86221 -0.0428531 ] [ -3.96331 6.85194 2.77309 ] [ -4.2696 6.9471 5.55519 ] [ -4.05263 6.79882 8.03872 ] [ 2.63278 -0.0182738 -0.0925887 ] [ 2.86231 -0.232189 2.37567 ] [ 2.47369 0.049804 5.46796 ] [ 2.47607 0.0805706 8.10722 ] [ 1.18343 2.27877 -0.357607 ] [ 0.95415 1.97479 2.63913 ] [ 0.838658 2.26204 5.11571 ] [ 1.16339 2.2787 7.75781 ] [ 0.00806354 4.51638 -0.0238729 ] [ 0.140016 4.43403 2.84088 ] [ 0.0408012 4.36729 5.18892 ] [ -0.252097 4.53274 7.85505 ] [ -1.3368 6.84839 0.00618535 ] [ -1.36517 6.60697 2.65842 ] [ -1.62439 6.56981 5.42544 ] [ -1.42765 6.93185 7.96007 ] [ 5.27133 -0.0417942 0.548974 ] [ 5.19823 -0.120697 2.85717 ] [ 5.16191 0.00847631 5.30183 ] [ 5.13479 -0.0212469 8.31225 ] [ 3.69224 2.55131 0.051838 ] [ 4.03576 2.12846 2.49134 ] [ 3.86904 2.26035 5.23367 ] [ 3.71411 2.63676 8.09455 ] [ 2.55809 4.50055 0.36649 ] [ 2.65311 4.49618 2.73582 ] [ 2.66157 4.48586 5.40926 ] [ 2.52374 4.61279 7.85315 ] [ 1.03181 6.80245 -0.224966 ] [ 1.09542 6.79948 2.63897 ] [ 1.26768 6.90023 5.34121 ] [ 1.19814 6.81094 7.63642 ] [ 7.89469 -0.0278934 0.337221 ] [ 7.90211 0.0217282 2.65444 ] [ 7.96695 0.205962 5.37915 ] [ 7.72314 -2.68416e-05 7.90902 ] [ 6.65304 2.20705 0.62969 ] [ 6.29274 2.1576 3.08819 ] [ 6.49406 2.29964 5.35531 ] [ 6.70652 2.22379 8.00048 ] [ 5.25236 4.63023 0.1322 ] [ 5.22305 4.62625 2.83966 ] [ 5.1632 4.60289 5.34535 ] [ 5.21651 4.83651 7.70287 ] [ 3.80398 6.65708 0.438012 ] [ 3.65432 7.1927 2.95946 ] [ 3.66801 6.95499 5.4583 ] [ 3.73246 6.78356 8.0622 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 4.94125e-12 -1.32091e-11 -1.11737e-11 ] [ -1.84353e-11 4.30984e-13 2.1810200000000002e-10 ] [ -1.1482000000000001e-11 3.8029400000000006e-11 5.25782e-10 ] [ -2.44788e-11 1.40152e-12 7.75205e-10 ] [ -1.34009e-10 2.2554699999999999e-10 9.20874e-13 ] [ -1.26592e-10 1.82964e-10 2.63403e-10 ] [ -1.6022000000000002e-10 2.11686e-10 4.861060000000001e-10 ] [ -1.6679600000000003e-10 2.1917900000000003e-10 8.112510000000001e-10 ] [ -2.4686e-10 4.6549500000000006e-10 -3.9812500000000003e-13 ] [ -2.7623700000000005e-10 4.7379e-10 2.1480500000000001e-10 ] [ -2.48563e-10 4.61278e-10 5.50478e-10 ] [ -2.70397e-10 4.5148000000000003e-10 8.08626e-10 ] [ -3.98412e-10 6.86221e-10 -4.28531e-12 ] [ -3.96331e-10 6.85194e-10 2.77309e-10 ] [ -4.2696e-10 6.9471e-10 5.55519e-10 ] [ -4.05263e-10 6.79882e-10 8.03872e-10 ] [ 2.63278e-10 -1.8273800000000002e-12 -9.25887e-12 ] [ 2.86231e-10 -2.32189e-11 2.37567e-10 ] [ 2.47369e-10 4.9804e-12 5.46796e-10 ] [ 2.47607e-10 8.057060000000002e-12 8.10722e-10 ] [ 1.18343e-10 2.2787700000000002e-10 -3.5760700000000005e-11 ] [ 9.541500000000001e-11 1.9747900000000002e-10 2.6391300000000005e-10 ] [ 8.386580000000001e-11 2.26204e-10 5.11571e-10 ] [ 1.16339e-10 2.2787000000000004e-10 7.75781e-10 ] [ 8.06354e-13 4.51638e-10 -2.38729e-12 ] [ 1.4001600000000001e-11 4.43403e-10 2.84088e-10 ] [ 4.08012e-12 4.36729e-10 5.188920000000001e-10 ] [ -2.5209700000000004e-11 4.5327400000000006e-10 7.855050000000001e-10 ] [ -1.3368e-10 6.848390000000001e-10 6.18535e-13 ] [ -1.36517e-10 6.60697e-10 2.65842e-10 ] [ -1.62439e-10 6.56981e-10 5.42544e-10 ] [ -1.4276500000000002e-10 6.93185e-10 7.96007e-10 ] [ 5.27133e-10 -4.17942e-12 5.48974e-11 ] [ 5.19823e-10 -1.20697e-11 2.85717e-10 ] [ 5.16191e-10 8.476310000000001e-13 5.30183e-10 ] [ 5.13479e-10 -2.12469e-12 8.312250000000001e-10 ] [ 3.6922400000000003e-10 2.55131e-10 5.1838000000000006e-12 ] [ 4.03576e-10 2.12846e-10 2.4913400000000003e-10 ] [ 3.86904e-10 2.2603499999999999e-10 5.23367e-10 ] [ 3.7141099999999997e-10 2.6367600000000003e-10 8.09455e-10 ] [ 2.55809e-10 4.5005499999999995e-10 3.6649e-11 ] [ 2.65311e-10 4.49618e-10 2.73582e-10 ] [ 2.66157e-10 4.4858599999999996e-10 5.40926e-10 ] [ 2.52374e-10 4.612790000000001e-10 7.853150000000001e-10 ] [ 1.03181e-10 6.802450000000001e-10 -2.2496600000000002e-11 ] [ 1.0954200000000001e-10 6.79948e-10 2.63897e-10 ] [ 1.26768e-10 6.90023e-10 5.34121e-10 ] [ 1.19814e-10 6.810940000000001e-10 7.636420000000001e-10 ] [ 7.89469e-10 -2.78934e-12 3.37221e-11 ] [ 7.902110000000001e-10 2.17282e-12 2.65444e-10 ] [ 7.96695e-10 2.0596200000000002e-11 5.37915e-10 ] [ 7.72314e-10 -2.6841600000000002e-15 7.90902e-10 ] [ 6.65304e-10 2.2070500000000001e-10 6.2969e-11 ] [ 6.292740000000001e-10 2.1576e-10 3.08819e-10 ] [ 6.49406e-10 2.29964e-10 5.35531e-10 ] [ 6.706520000000001e-10 2.2237900000000003e-10 8.00048e-10 ] [ 5.25236e-10 4.6302300000000005e-10 1.3220000000000002e-11 ] [ 5.22305e-10 4.62625e-10 2.83966e-10 ] [ 5.1632e-10 4.6028900000000006e-10 5.34535e-10 ] [ 5.216510000000001e-10 4.83651e-10 7.70287e-10 ] [ 3.8039800000000003e-10 6.65708e-10 4.38012e-11 ] [ 3.65432e-10 7.1927e-10 2.95946e-10 ] [ 3.66801e-10 6.95499e-10 5.458300000000001e-10 ] [ 3.7324600000000005e-10 6.78356e-10 8.062200000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -0.9870668 1.3601728 -3.1831741 ] [ 17.6321957 -33.6090884 -7.0077477 ] [ -12.939086 -45.5741929 7.2801603 ] [ 1.6113083 1.0202152 -2.8122764 ] [ -2.1815199 0.3977441 0.6531224 ] [ -33.2732793 24.4849766 3.1764631 ] [ 1.3814479 23.972247 -7.9526397 ] [ 40.2336997 3.1734671 4.2066639 ] [ 4.6698374 -1.5526614 -26.9448327 ] [ -6.2969366 -3.3409674 30.3838712 ] [ -17.5316534 -44.5555414 3.2490008 ] [ -3.5621726 1.6805571 -4.370039 ] [ -0.158619 -3.2751473 0.583464 ] [ -6.4825952 -0.7234028 1.612669 ] [ -0.9945148 -1.3460609 -1.8789215 ] [ 4.5225472 5.0965142 0.7017727 ] [ 2.2240764 2.7699861 7.6222744 ] [ -3.7735435 4.9943527 -0.7486391 ] [ 1.5207659 0.2528863 0.0950134 ] [ 0.2222823 1.902489 -8.0966179 ] [ 1.1302586 -3.4149339 2.1721896 ] [ 29.0372891 15.0616692 7.2294474 ] [ 36.2561339 29.1626109 -4.5904642 ] [ 0.1451882 -1.0836847 -4.5197222 ] [ 2.8090462 -2.3604946 -0.1557744 ] [ 0.4588309 -0.7150236 -4.9845672 ] [ -6.2659367 12.9762341 5.8314737 ] [ 3.1975614 0.0276389 -0.1690591 ] [ -8.1776836 2.1867983 0.3543278 ] [ 0.8284875 -0.8218033 1.2986246 ] [ 18.2077219 44.0644309 -2.0766217 ] [ -1.5654657 -4.9736401 -1.8068045 ] [ 0.2613289 3.2596403 -8.8374343 ] [ 5.9344433 0.6035971 8.2919185 ] [ 1.5962048 -1.2601796 1.5841648 ] [ 1.6789729 6.5142906 1.5053037 ] [ 5.7980631 -9.8090127 -1.8215627 ] [ -9.6698194 1.6254633 -1.4185328 ] [ -2.3938672 0.1089619 -0.4114617 ] [ 6.2645705 -9.9746917 1.340499 ] [ -9.390189 10.9561342 -0.5587726 ] [ 0.8903231 -0.350147 3.250971 ] [ -1.0273524 1.7562653 -0.116305 ] [ -7.6984363 8.3433615 -0.7672199 ] [ 6.8520197 -0.4441692 -1.380617 ] [ 3.469095 -1.7271586 -0.1684943 ] [ -6.5893478 -1.1793899 -10.194662 ] [ -2.396517 -1.6120641 9.8209973 ] [ 0.2495498 -1.5990521 -5.1066394 ] [ -19.7240417 12.2106174 5.2078833 ] [ -14.1918623 -22.0228048 7.2441195 ] [ -2.3119324 -6.4880033 -2.8196442 ] [ -0.7099478 1.9445221 -2.3583938 ] [ 5.4343695 0.03669439999999999 -9.3176834 ] [ -1.0013987 3.5239107 13.3429972 ] [ -39.992214 2.589083 -3.6861494 ] [ 4.4861593 -2.7069675 -0.620031 ] [ 2.1977388 -1.221189 -1.3479177 ] [ 3.37973 -0.8735446 -2.8868373 ] [ -1.0521314 -5.8967224 3.5163418 ] [ -1.4997524 1.6855219 0.5200774 ] [ 5.9315698 -14.6601485 3.0365465 ] [ 2.6474557 -0.3843106 -0.9689518 ] [ 0.6786105 -0.1868555 0.9728534 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -1.5814553631571512e-09 2.179237078362355e-09 -5.100007164973979e-09 ] [ 2.8249891956655276e-08 -5.3847696124520443e-08 -1.1227649621907242e-08 ] [ -2.0730701254516522e-08 -7.30179069777887e-08 1.1664102724434431e-08 ] [ 2.581600508430262e-09 1.6345649550916368e-09 -4.505763536429638e-09 ] [ -3.495180210386017e-09 6.372563033313594e-10 1.0464174484220016e-09 ] [ -5.3309670631015875e-08 3.9229257392556764e-08 5.089254957583205e-09 ] [ 2.2133235464683684e-09 3.8407774007876595e-08 -1.2741533505960769e-08 ] [ 6.446149355871282e-08 5.084454836387741e-09 6.739818607671312e-09 ] [ 7.481904366859311e-09 -2.4876378155937277e-09 -4.317038135897913e-08 ] [ -1.0088804686299405e-08 -5.352819903235731e-09 4.868032848710554e-08 ] [ -2.8088805432866654e-08 -7.138584734629966e-08 5.205473165607307e-09 ] [ -5.707229705995028e-09 2.692549317722801e-09 -7.001574375468726e-09 ] [ -2.54135655508446e-10 -5.247364476968188e-09 9.34812387580176e-10 ] [ -1.0386262557120556e-08 -1.1590190631301753e-09 2.583780590176146e-09 ] [ -1.5933883747271833e-09 -2.1566273219210106e-09 -3.0103641244202308e-09 ] [ 7.245919450002125e-09 8.165515966089203e-09 1.124363822319092e-09 ] [ 3.5633632403108375e-09 4.438007005924787e-09 1.221222994161637e-08 ] [ -6.045883223082579e-09 8.001835197894812e-09 -1.1994520733187894e-09 ] [ 2.4365355907639806e-09 4.0516852091871423e-10 1.522282493968956e-10 ] [ 3.561355072117782e-10 3.0481234222420263e-09 -1.2972212013806149e-08 ] [ 1.8108739192975523e-09 -5.4713273012344925e-09 3.480231421737806e-09 ] [ 4.6522866110722886e-08 2.4131454461277476e-08 1.1582851701012051e-08 ] [ 5.8088730573755295e-08 4.672365377041371e-08 -7.354734480453504e-09 ] [ 2.3261714157251878e-10 -1.7362543049633e-09 -7.241393301011075e-09 ] [ 4.500588185466491e-09 -3.7819292928031765e-09 -2.495781038553696e-10 ] [ 7.351281469371905e-10 -1.1455941046785623e-09 -7.986157098442804e-09 ] [ -1.0039137370863068e-08 2.079021907233402e-08 9.343050903925526e-09 ] [ 5.123058160860328e-09 4.42823997694626e-11 -2.708625397850694e-10 ] [ -1.3102093584165002e-08 3.503637139530922e-09 5.676957219366252e-10 ] [ 1.3273833140610751e-09 -1.3166740450040922e-09 2.080625990457596e-09 ] [ 2.9171986586550083e-08 7.059900157848758e-08 -3.327114765397358e-09 ] [ -2.508152565868454e-09 -7.968649954145422e-09 -2.894819952106053e-09 ] [ 4.1869505736892255e-10 5.22251952390475e-09 -1.4159130739970146e-08 ] [ 9.508026391057852e-09 9.670691699701614e-10 1.3285118071732328e-08 ] [ 2.557402033638643e-09 -2.0190303097634666e-09 2.538111826965283e-09 ] [ 2.6900111494992185e-09 1.043704418640584e-08 2.411762415213746e-09 ] [ 9.289521221277605e-09 -1.5715770950549253e-08 -2.918465195305952e-09 ] [ -1.54927586976799e-08 2.6042793186845325e-09 -2.272740106722595e-09 ] [ -3.835398092739005e-09 1.745762101762446e-10 -6.592343215259178e-10 ] [ 1.0036948477145697e-08 -1.5981217973093736e-08 2.147716175700366e-09 ] [ -1.5044741404643825e-08 1.755366221420828e-08 -8.952524034394283e-10 ] [ 1.4264548675304454e-09 -5.609973418651979e-10 5.208629774011614e-09 ] [ -1.6460000101638216e-09 2.813847226765e-09 -1.8634115341737002e-10 ] [ -1.2334254758197414e-08 1.3367538844315192e-08 -1.2292217969198166e-09 ] [ 1.0978145859047688e-08 -7.116375137824728e-10 -2.211992297903178e-09 ] [ 5.55810295012623e-09 -2.7672131521321525e-09 -2.699576304221862e-10 ] [ -1.0557299078459305e-08 -1.8895909401555967e-09 -1.6333649247927708e-08 ] [ -3.839643540383778e-09 -2.5828114335302394e-09 1.573497239663709e-08 ] [ 3.998228585793732e-10 -2.5619639111686312e-09 -8.18173832494378e-09 ] [ -3.1601398739781636e-08 1.9563565884993833e-08 8.343948935858813e-09 ] [ -2.2737870170005498e-08 -3.5284423265703045e-08 1.1606358996803763e-08 ] [ -3.7041240706675413e-09 -1.0394927288574892e-08 -4.5175680534336225e-09 ] [ -1.1374617765197052e-09 3.115467872916611e-09 -3.778563440130469e-09 ] [ 8.706819833422263e-09 5.879091027864959e-11 -1.4928574626489676e-08 ] [ -1.6044175984579757e-09 5.645927383842584e-09 2.1377838341367423e-08 ] [ -6.407459081272767e-08 4.148168286086622e-09 -5.90586243811312e-09 ] [ 7.187619606861796e-09 -4.337040077497395e-09 -9.93399180555654e-10 ] [ 3.5211657529951995e-09 -1.956560481497826e-09 -2.1596022434950216e-09 ] [ 5.41492443522882e-09 -1.3995727468768764e-09 -4.625223268219648e-09 ] [ -1.6857003449777076e-09 -9.447590846464401e-09 5.633800669117502e-09 ] [ -2.4028682520654215e-09 2.7005038042752845e-09 8.332558581514716e-10 ] [ 9.503422536500054e-09 -2.348814737767015e-08 4.865083850354481e-09 ] [ 4.241691662090114e-09 -6.157334635185204e-10 -1.5524319334322413e-09 ] [ 1.087253886687057e-09 -2.99375516034387e-10 1.5586829857874555e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -202.7351 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.248174401116534e-17 } }