{ "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" [ 10.8361 0 0 ] "si-unit" "m" "si-value" [ 1.08361e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.16509 9.32986 0 ] "si-unit" "m" "si-value" [ -5.16509e-10 9.32986e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.338382 0.285992 10.2675 ] "si-unit" "m" "si-value" [ 3.38382e-11 2.85992e-11 1.02675e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.226915 0.0279141 0.00178709 ] [ 0.00521394 -0.00120898 2.61988 ] [ 0.111086 -0.00441851 5.39688 ] [ -0.00811775 0.00988404 7.76446 ] [ -1.26892 2.00974 -0.128773 ] [ -1.51778 2.36617 2.46995 ] [ -1.29504 2.30049 5.2473 ] [ -1.58222 2.22335 7.67671 ] [ -2.57393 4.57709 0.303636 ] [ -2.71158 4.50657 2.20402 ] [ -2.29766 4.85067 5.36604 ] [ -2.53013 5.02991 7.91092 ] [ -4.04953 6.9583 -0.290266 ] [ -3.92011 6.89235 2.29412 ] [ -3.94024 6.80767 5.1746 ] [ -4.02059 6.91717 8.22515 ] [ 2.55027 0.0107665 0.137903 ] [ 2.73854 0.0758287 2.41415 ] [ 2.88705 0.428661 5.25833 ] [ 2.96792 0.198107 8.129 ] [ 1.17194 2.3249 0.241827 ] [ 1.411 2.209 2.91902 ] [ 1.2891 1.94714 4.88894 ] [ 1.29288 2.19289 7.8659 ] [ 0.00639291 4.77216 0.0234148 ] [ -0.0213263 4.6438 2.62467 ] [ -0.236535 4.59722 5.02665 ] [ 0.0198478 4.59769 7.81845 ] [ -1.31921 6.83806 0.0664341 ] [ -1.28766 6.8641 2.75104 ] [ -1.23014 7.04914 5.08588 ] [ -1.40792 7.24847 7.99066 ] [ 5.56053 0.0385699 0.241581 ] [ 5.15835 0.216277 2.54291 ] [ 5.29544 0.000750747 5.09452 ] [ 5.36985 0.0699487 7.97644 ] [ 4.01598 2.01186 -0.260287 ] [ 4.01533 2.24671 2.48669 ] [ 3.98846 2.29098 4.91301 ] [ 4.10827 2.29632 7.85242 ] [ 2.56747 4.49522 -0.138841 ] [ 2.86035 4.53832 2.45489 ] [ 2.68672 4.96676 5.26116 ] [ 2.68347 4.4963 7.37849 ] [ 1.31877 6.83213 0.0410508 ] [ 1.66677 6.5533 2.52828 ] [ 1.32642 6.86023 5.17956 ] [ 1.00003 7.08995 7.7783 ] [ 7.8962 0.0196713 0.322052 ] [ 7.8775 -0.259473 2.75098 ] [ 7.6397 0.0359307 5.05376 ] [ 7.97203 0.0567385 7.89895 ] [ 6.56802 2.27165 -0.144672 ] [ 6.42437 2.2899 2.41541 ] [ 6.57384 2.26553 5.04812 ] [ 6.62454 2.30565 7.76409 ] [ 5.0871 4.70438 -0.418777 ] [ 5.46675 4.43674 2.45804 ] [ 5.64549 4.39342 5.3916 ] [ 5.30187 4.59667 7.61215 ] [ 3.96645 6.8464 -0.0435212 ] [ 4.05575 6.85317 2.31994 ] [ 4.07639 6.7929 5.46762 ] [ 3.90254 6.79284 7.72497 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 2.26915e-11 2.79141e-12 1.78709e-13 ] [ 5.21394e-13 -1.20898e-13 2.6198800000000003e-10 ] [ 1.11086e-11 -4.41851e-13 5.39688e-10 ] [ -8.11775e-13 9.88404e-13 7.76446e-10 ] [ -1.26892e-10 2.00974e-10 -1.28773e-11 ] [ -1.51778e-10 2.36617e-10 2.46995e-10 ] [ -1.29504e-10 2.30049e-10 5.2473e-10 ] [ -1.5822200000000001e-10 2.2233500000000001e-10 7.67671e-10 ] [ -2.57393e-10 4.57709e-10 3.03636e-11 ] [ -2.71158e-10 4.50657e-10 2.20402e-10 ] [ -2.2976600000000002e-10 4.85067e-10 5.36604e-10 ] [ -2.53013e-10 5.02991e-10 7.91092e-10 ] [ -4.04953e-10 6.958300000000001e-10 -2.9026600000000004e-11 ] [ -3.9201100000000003e-10 6.89235e-10 2.29412e-10 ] [ -3.9402400000000003e-10 6.80767e-10 5.1746e-10 ] [ -4.0205900000000005e-10 6.917169999999999e-10 8.225149999999999e-10 ] [ 2.5502699999999997e-10 1.07665e-12 1.37903e-11 ] [ 2.73854e-10 7.58287e-12 2.41415e-10 ] [ 2.88705e-10 4.28661e-11 5.258330000000001e-10 ] [ 2.96792e-10 1.98107e-11 8.129e-10 ] [ 1.17194e-10 2.3249000000000002e-10 2.41827e-11 ] [ 1.411e-10 2.209e-10 2.91902e-10 ] [ 1.2891e-10 1.9471400000000003e-10 4.88894e-10 ] [ 1.29288e-10 2.19289e-10 7.8659e-10 ] [ 6.39291e-13 4.772160000000001e-10 2.3414800000000002e-12 ] [ -2.13263e-12 4.6438e-10 2.62467e-10 ] [ -2.36535e-11 4.59722e-10 5.02665e-10 ] [ 1.98478e-12 4.59769e-10 7.818450000000001e-10 ] [ -1.31921e-10 6.83806e-10 6.64341e-12 ] [ -1.28766e-10 6.8641e-10 2.7510400000000005e-10 ] [ -1.23014e-10 7.04914e-10 5.085880000000001e-10 ] [ -1.40792e-10 7.24847e-10 7.990660000000001e-10 ] [ 5.56053e-10 3.85699e-12 2.41581e-11 ] [ 5.158350000000001e-10 2.16277e-11 2.54291e-10 ] [ 5.29544e-10 7.50747e-14 5.094520000000001e-10 ] [ 5.36985e-10 6.994870000000001e-12 7.976440000000001e-10 ] [ 4.01598e-10 2.01186e-10 -2.60287e-11 ] [ 4.01533e-10 2.2467100000000002e-10 2.4866899999999997e-10 ] [ 3.98846e-10 2.29098e-10 4.91301e-10 ] [ 4.1082700000000004e-10 2.2963200000000003e-10 7.852420000000001e-10 ] [ 2.5674700000000004e-10 4.49522e-10 -1.38841e-11 ] [ 2.86035e-10 4.53832e-10 2.45489e-10 ] [ 2.6867200000000003e-10 4.966760000000001e-10 5.26116e-10 ] [ 2.68347e-10 4.4963e-10 7.378490000000001e-10 ] [ 1.3187700000000001e-10 6.832130000000001e-10 4.10508e-12 ] [ 1.66677e-10 6.553300000000001e-10 2.5282800000000003e-10 ] [ 1.32642e-10 6.86023e-10 5.179560000000001e-10 ] [ 1.00003e-10 7.08995e-10 7.7783e-10 ] [ 7.896200000000001e-10 1.96713e-12 3.22052e-11 ] [ 7.877500000000001e-10 -2.59473e-11 2.7509800000000005e-10 ] [ 7.639700000000001e-10 3.5930700000000006e-12 5.053759999999999e-10 ] [ 7.97203e-10 5.67385e-12 7.898950000000001e-10 ] [ 6.56802e-10 2.2716500000000004e-10 -1.44672e-11 ] [ 6.42437e-10 2.2899e-10 2.4154100000000003e-10 ] [ 6.57384e-10 2.26553e-10 5.048120000000001e-10 ] [ 6.62454e-10 2.30565e-10 7.764090000000001e-10 ] [ 5.087100000000001e-10 4.70438e-10 -4.1877700000000005e-11 ] [ 5.466750000000001e-10 4.4367400000000006e-10 2.45804e-10 ] [ 5.64549e-10 4.39342e-10 5.3916e-10 ] [ 5.30187e-10 4.59667e-10 7.61215e-10 ] [ 3.9664500000000003e-10 6.8464e-10 -4.352120000000001e-12 ] [ 4.0557499999999997e-10 6.85317e-10 2.31994e-10 ] [ 4.07639e-10 6.7929e-10 5.46762e-10 ] [ 3.90254e-10 6.79284e-10 7.72497e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 1.9614946 1.8841244 -1.0234927 ] [ 2.6262011 1.791042 -1.2367542 ] [ 1.7306297 2.4620899 0.1651463 ] [ 1.1802909 2.2094541 1.337798 ] [ 1.6015028 -1.4410134 0.1892382 ] [ 0.3718816 2.0293287 -1.2395237 ] [ 2.2314962 1.4044982 0.7013192 ] [ 0.1264571 -1.71136 0.6244808 ] [ 7.8641485 4.912246500000001 -77.8755062 ] [ -4.8541639 -2.923770100000001 76.1889249 ] [ -11.003266 3.8844019 3.3998376 ] [ 1.5629823 3.2206209 0.3216004 ] [ 31.2892043 32.919384 171.5272733 ] [ 1.4168214 -0.6003303 -1.90916 ] [ 1.0348922 -2.0436265 0.4819339 ] [ -29.1517189 -33.5056309 -169.6253886 ] [ -0.2250264 1.466197 -1.0266311 ] [ 1.1414043 3.3571824 0.9727616 ] [ 0.759043 -3.8327933 -0.3125861 ] [ 2.0760931 1.3984533 0.5515014 ] [ -0.7715394 -1.9094228 -1.1933057 ] [ 4.2099404 2.7917451000000004 -37.758633 ] [ -3.9609106 -4.9770445 35.5443182 ] [ 0.3711739 -1.3723575 2.0181486 ] [ -0.0003112 1.7338344 0.1810379 ] [ -0.9442484 1.5570842 -0.3388465 ] [ 11.1577256 -0.17236739999999998 -2.8033674 ] [ -0.1011621 0.9927441 1.028467 ] [ -0.1442105 -2.4243128 -1.1514207 ] [ -0.6488931 -1.9047034 -0.9097239 ] [ 1.4450756 -2.4009813 -0.4123613 ] [ -0.1015218 0.20747749999999998 2.6762369 ] [ 0.0723534 2.8687483 -1.4686546 ] [ -0.5676368 3.225712 0.5115394 ] [ -0.971323 1.774454 -1.6197932 ] [ -0.7155231 1.1842768 1.7676443 ] [ 2.125825 -2.620101 6.0405182 ] [ 0.1747357 -0.7784875 1.2392604 ] [ 3.8942492 1.8710794 -2.4655314 ] [ 0.9403899 -0.8404886 -5.0558489 ] [ -0.1958572 1.2437056 0.7326538 ] [ 0.89965 0.3566035 -1.1258324 ] [ 0.0614919 2.6808691 -5.2954977 ] [ 2.1742967 -0.8390578000000001 7.2118085 ] [ -0.6553617 -1.7109705 0.3060137 ] [ 1.1990422 -1.4384867 -0.9225801 ] [ -0.8537411 -0.0200817 0.1556173 ] [ -1.9040801 0.6497739 1.1161043 ] [ -1.915467 0.9764188 -0.1048356 ] [ -1.5717932 -1.0436075 -1.9648038 ] [ -3.2617184 0.950545 -0.3451066 ] [ -1.6748813 2.4780169 0.9551084 ] [ -2.562305 -3.3160891 0.6629232 ] [ -2.7504342 -0.8983137 -0.5020292 ] [ -3.0762805 -2.7330316 -0.2832935 ] [ -2.2260032 -1.90762 1.4081919 ] [ -1.9497467 2.0087937 -0.1747903 ] [ -0.8957587 -1.9500042 -0.8706465 ] [ -0.5093624 -0.8938521 -0.7200981 ] [ -2.7167883 -0.6951467 1.3772923 ] [ -0.9081002 -2.9912605 -0.7516756 ] [ -3.1069806 -1.3499542 -1.7981319 ] [ -1.0602765 -2.0784679 0.3325969 ] [ 0.2558988 -3.1661706 2.5585535 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 3.142660789945448e-09 3.0187000643588276e-09 -1.6398160754994682e-09 ] [ 4.2076380039392425e-09 2.8695656192708738e-09 -1.9814986649162074e-09 ] [ 2.772774444602118e-09 3.94470287608781e-09 2.64593540871623e-10 ] [ 1.891034485722991e-09 3.5399357037507053e-09 2.1433886789529985e-09 ] [ 2.5658903443057385e-09 -2.308757979739519e-09 3.0319301980227455e-10 ] [ 5.958200052256973e-10 3.2513429990584573e-09 -1.985935893067513e-09 ] [ 3.575251041044041e-09 2.2502541799956827e-09 1.1236372259581595e-09 ] [ 2.0260660915416766e-10 -2.7419009817722883e-09 1.0005285378984806e-09 ] [ 1.2599754869199389e-08 7.87028649790663e-09 -1.2477031536660547e-07 ] [ -7.77722791411135e-09 -4.68439609881408e-09 1.2206811423866699e-07 ] [ -1.7629175537643534e-08 6.223497909971099e-09 5.447140317236782e-09 ] [ 2.504173699784212e-09 5.1600035104398555e-09 5.152606421199284e-10 ] [ 5.013083161289483e-08 5.274266741593759e-08 2.7481698711083204e-07 ] [ 2.269998122929125e-09 -9.618351714178503e-10 -3.058811517366528e-09 ] [ 1.658080087888278e-09 -3.274250599947331e-09 7.721432273509652e-10 ] [ -4.670620247771349e-08 -5.368193849313406e-08 -2.717698319090349e-07 ] [ -3.605320371427891e-10 2.3491065548870977e-09 -1.6448443466061867e-09 ] [ 1.8287312843405896e-09 5.378799153041234e-09 1.5585358931320013e-09 ] [ 1.2161209487818945e-09 -6.140811817618881e-09 -5.008181414070509e-10 ] [ 3.3262678274241968e-09 2.2405691825406086e-09 8.836026494184692e-10 ] [ -1.2361423887060595e-09 -3.059232569382474e-09 -1.9118864940073786e-09 ] [ 6.7450680838414e-09 4.472868730452959e-09 -6.049599902596737e-08 ] [ -6.346078360398901e-09 -7.974104338581225e-09 5.694827562231594e-08 ] [ 5.946861448311572e-10 -2.198759101879536e-09 3.233430504220251e-09 ] [ -4.9859736439296e-13 2.777908940018796e-09 2.9005469085872835e-10 ] [ -1.5128527107078067e-09 2.4947239018570716e-09 -5.428919403399073e-10 ] [ 1.787664709762165e-08 -2.761630184680819e-10 -4.491489707792882e-09 ] [ -1.6207955153103168e-10 1.5905513874571374e-09 1.6477857826643138e-09 ] [ -2.310506915738784e-10 -3.884177289666186e-09 -1.8447793262451708e-09 ] [ -1.0396413542184366e-09 -3.051671257038271e-09 -1.4575383639629971e-09 ] [ 2.3152663416085328e-09 -3.846796105837992e-09 -6.60675634182695e-10 ] [ -1.6265585446153344e-10 3.32415599842032e-10 4.287804192902268e-09 ] [ 1.1592292591539073e-10 4.596241457219745e-09 -2.3530440641503757e-09 ] [ -9.094544100657256e-10 5.16816035183401e-09 8.195764672980595e-10 ] [ -1.5562310018453186e-09 2.842988713485043e-09 -2.5951947955708187e-09 ] [ -1.1463943824623404e-09 1.8974206015158375e-09 2.8320783713503814e-09 ] [ 3.40594711491216e-09 -4.197864566334701e-09 9.6779770375569e-09 ] [ 2.7995745335912256e-10 -1.24727447208504e-09 1.9855140399632565e-09 ] [ 6.239275023809103e-09 2.9977996703404916e-09 -3.950216766928294e-09 ] [ 1.5066707122164499e-09 -1.346611184968923e-09 -8.100362905877397e-09 ] [ -3.137978268553498e-10 1.9926360354780364e-09 1.173840789500279e-09 ] [ 1.44139819690272e-09 5.713417905954528e-10 -1.803782350219154e-09 ] [ 9.852088454857153e-11 4.295225795445137e-09 -8.484322610440173e-09 ] [ 3.483607339422592e-09 -1.3443187906598825e-09 1.1554590972386718e-08 ] [ -1.0500051939077435e-09 -2.7412769339784865e-09 4.90287995784505e-10 ] [ 1.921077380192598e-09 -2.304709760071743e-09 -1.4781362670353261e-09 ] [ -1.367844030636075e-09 -3.2174430245919363e-11 2.493263998520198e-10 ] [ -3.0506726203505263e-09 1.041052551386037e-09 1.7881962158343495e-09 ] [ -3.0689164453139138e-09 1.5643953734695912e-09 -1.679651473475405e-10 ] [ -2.5182903177724185e-09 -1.6720435377915361e-09 -3.1479627128189995e-09 ] [ -5.2258489641131825e-09 1.522940976018336e-09 -5.529217262037773e-10 ] [ -2.683455661475111e-09 3.9702207431272915e-09 1.5302523488096946e-09 ] [ -4.105265166358944e-09 -5.312960428509714e-09 1.0621200524259227e-09 ] [ -4.406681372288752e-09 -1.439257208284345e-09 -8.043394471989274e-10 ] [ -4.9287446961229345e-09 -4.378799333427617e-09 -4.538862225246048e-10 ] [ -3.566450284865987e-09 -3.0563441653704963e-09 2.2561721397799316e-09 ] [ -3.1238385792219516e-09 3.218442302150329e-09 -2.800449322026183e-10 ] [ -1.435163647018201e-09 -3.1242511397018075e-09 -1.3949294672813472e-09 ] [ -8.160885287945779e-10 -1.4321089370729837e-09 -1.1537243405025006e-09 ] [ -4.352774697922977e-09 -1.1137477907662715e-09 2.20666552306786e-09 ] [ -1.4549369097838042e-09 -4.792527639822519e-09 -1.2043170727458126e-09 ] [ -4.9779316785991564e-09 -2.1628650583907676e-09 -2.8809248912946837e-09 ] [ -1.6987502198836514e-09 -3.330072676463273e-09 5.328789773305555e-10 ] [ 4.09995074650775e-10 -5.072764512784308e-09 4.099254600766013e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -588.75006 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.432815816265972e-17 } }