{ "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" [ 10.6893572 0 0 ] "si-unit" "m" "si-value" [ 1.06893572e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ 0 10.6893572 0 ] "si-unit" "m" "si-value" [ 0.0 1.06893572e-09 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0 0 10.6893572 ] "si-unit" "m" "si-value" [ 0.0 0.0 1.06893572e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 1.8041072 1.4525752 1.7389132 ] [ 3.7755692 1.8618252 0.4301788 ] [ 0.9716442000000001 3.3492292 0.5609447000000001 ] [ 4.8887712 3.0125812 2.1375262 ] [ 2.0887912 2.4729812 3.949492199999999 ] [ 3.8175632 0.893975 4.047542200000001 ] [ 1.4260132 4.8197452 3.8843002 ] [ 0.1970868 3.1542512 5.271383200000001 ] [ 3.8322832 4.9168412 3.1384452 ] [ 0.5072257 0.6030915000000001 7.740278200000001 ] [ 3.4619432 2.1655272 5.9610652 ] [ 1.7706442 3.4129932 6.990520200000001 ] [ 4.776700200000001 4.0794522 5.3646262 ] [ 5.3060912 4.3723092 7.8130062 ] [ 3.2271512 5.2146662 6.8869432 ] [ 0.3003482 2.8906862 8.9028142 ] [ 4.111803200000001 3.9278842 9.8794332 ] [ 2.8180662 6.399420200000001 1.5210082 ] [ 5.0157792 6.8854072 0.9178782000000001 ] [ 1.4816102 9.8530152 2.4661042 ] [ 3.5835682 8.721667199999999 1.7555872 ] [ 4.6544602 10.3208372 0.1727738 ] [ 2.3886272 6.5818002 5.1926462 ] [ 1.0191762 10.3174072 4.7328302 ] [ 4.6830752 8.565600199999999 3.9085102 ] [ 1.3708222 8.4330822 6.1212602 ] [ 3.2247712 9.7333242 5.359230200000001 ] [ 2.5457862 5.7137672 9.9516072 ] [ 0.2455317 5.4071422 8.9415582 ] [ 4.1192782 7.367382200000001 9.478289199999999 ] [ 0.4270172 8.5484122 9.513133199999999 ] [ 2.4768632 8.6236392 8.2620022 ] [ 1.7300662 10.5697672 9.6545052 ] [ 3.9984602 10.4269472 8.576962199999999 ] [ 6.6273942 1.3565192 2.1015402 ] [ 10.6758672 1.2885102 0.1134848 ] [ 7.1824082 5.1748782 2.6562912 ] [ 5.8705622 4.605875200000001 0.7083980000000001 ] [ 9.1265392 4.104731200000001 1.9863282 ] [ 8.154285199999999 0.4328454 4.8250862 ] [ 8.5380842 2.1092032 3.2154162 ] [ 7.142480200000001 3.6073522 4.4727572 ] [ 9.526752199999999 1.5587132 6.4051242 ] [ 6.541602200000001 2.6696412 6.642310200000001 ] [ 9.0601512 4.6280642 5.503444200000001 ] [ 8.481541199999999 1.1342382 9.7559872 ] [ 8.5773832 2.8571062 8.101469199999999 ] [ 10.5234572 7.600282200000001 0.9154392 ] [ 9.497216199999999 5.5870872 0.1445513 ] [ 8.306685199999999 7.6056862 0.01463730000000001 ] [ 7.5811902 8.8173412 1.9196902 ] [ 6.9919222 10.5001172 0.3801874 ] [ 9.8117512 9.5914512 1.9956702 ] [ 9.8841892 5.6316932 3.5438872 ] [ 8.2840312 7.692647200000001 5.3391672 ] [ 6.4473672 10.1493572 3.5051112 ] [ 9.6063522 9.367583199999999 4.311788200000001 ] [ 5.7990532 6.7370392 7.918083200000001 ] [ 5.9003462 7.289022200000001 5.5450152 ] [ 9.7329292 6.412662200000001 6.9110072 ] [ 5.6495372 9.013031199999999 7.2237802 ] [ 7.957818200000001 9.0495722 7.2052252 ] [ 8.0610062 7.0626052 8.425613199999999 ] [ 9.464767199999999 10.0003172 8.6668892 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 1.8041072e-10 1.4525752000000001e-10 1.7389132000000002e-10 ] [ 3.7755692e-10 1.8618252e-10 4.301788e-11 ] [ 9.716442000000001e-11 3.3492292e-10 5.609447000000001e-11 ] [ 4.8887712e-10 3.0125812e-10 2.1375262e-10 ] [ 2.0887912000000002e-10 2.4729812e-10 3.949492199999999e-10 ] [ 3.8175632000000003e-10 8.93975e-11 4.0475422000000016e-10 ] [ 1.4260132000000002e-10 4.8197452e-10 3.8843002000000006e-10 ] [ 1.9708680000000003e-11 3.1542512e-10 5.271383200000001e-10 ] [ 3.8322832e-10 4.916841200000001e-10 3.1384452e-10 ] [ 5.0722570000000004e-11 6.030915000000001e-11 7.740278200000002e-10 ] [ 3.4619432e-10 2.1655272e-10 5.9610652e-10 ] [ 1.7706442e-10 3.4129932e-10 6.990520200000001e-10 ] [ 4.776700200000002e-10 4.079452200000001e-10 5.3646262e-10 ] [ 5.3060912e-10 4.3723092e-10 7.813006200000001e-10 ] [ 3.2271512e-10 5.2146662e-10 6.8869432e-10 ] [ 3.003482e-11 2.8906862e-10 8.902814200000001e-10 ] [ 4.111803200000001e-10 3.9278842e-10 9.8794332e-10 ] [ 2.8180662e-10 6.399420200000001e-10 1.5210082e-10 ] [ 5.0157792e-10 6.885407200000001e-10 9.178782000000001e-11 ] [ 1.4816102e-10 9.8530152e-10 2.4661042000000005e-10 ] [ 3.5835682000000004e-10 8.7216672e-10 1.7555872e-10 ] [ 4.6544602000000003e-10 1.03208372e-09 1.727738e-11 ] [ 2.3886272e-10 6.5818002e-10 5.1926462e-10 ] [ 1.0191762e-10 1.03174072e-09 4.732830200000001e-10 ] [ 4.6830752e-10 8.565600199999999e-10 3.9085102e-10 ] [ 1.3708222000000002e-10 8.4330822e-10 6.1212602e-10 ] [ 3.2247712000000005e-10 9.7333242e-10 5.359230200000001e-10 ] [ 2.5457862e-10 5.7137672e-10 9.9516072e-10 ] [ 2.455317e-11 5.407142200000001e-10 8.941558199999999e-10 ] [ 4.1192782e-10 7.367382200000001e-10 9.4782892e-10 ] [ 4.270172e-11 8.5484122e-10 9.5131332e-10 ] [ 2.4768632e-10 8.6236392e-10 8.262002199999999e-10 ] [ 1.7300662000000002e-10 1.05697672e-09 9.654505199999998e-10 ] [ 3.9984601999999997e-10 1.0426947200000002e-09 8.5769622e-10 ] [ 6.6273942e-10 1.3565192e-10 2.1015402000000001e-10 ] [ 1.0675867200000001e-09 1.2885102e-10 1.134848e-11 ] [ 7.1824082e-10 5.1748782e-10 2.6562912e-10 ] [ 5.870562200000001e-10 4.605875200000001e-10 7.083980000000001e-11 ] [ 9.1265392e-10 4.104731200000001e-10 1.9863282000000002e-10 ] [ 8.154285199999999e-10 4.328454e-11 4.825086200000001e-10 ] [ 8.538084200000001e-10 2.1092032e-10 3.2154162e-10 ] [ 7.142480200000002e-10 3.6073522e-10 4.4727572000000004e-10 ] [ 9.526752199999999e-10 1.5587131999999999e-10 6.4051242e-10 ] [ 6.541602200000001e-10 2.6696412000000003e-10 6.642310200000001e-10 ] [ 9.0601512e-10 4.6280642e-10 5.5034442e-10 ] [ 8.481541199999999e-10 1.1342382e-10 9.755987200000001e-10 ] [ 8.5773832e-10 2.8571062e-10 8.101469199999999e-10 ] [ 1.05234572e-09 7.600282200000001e-10 9.154392e-11 ] [ 9.497216199999999e-10 5.5870872e-10 1.445513e-11 ] [ 8.306685199999999e-10 7.6056862e-10 1.463730000000001e-12 ] [ 7.5811902e-10 8.8173412e-10 1.9196902000000001e-10 ] [ 6.9919222e-10 1.05001172e-09 3.8018740000000004e-11 ] [ 9.8117512e-10 9.591451200000001e-10 1.9956702e-10 ] [ 9.8841892e-10 5.6316932e-10 3.5438872e-10 ] [ 8.2840312e-10 7.692647200000001e-10 5.3391672e-10 ] [ 6.447367200000001e-10 1.0149357200000002e-09 3.5051112e-10 ] [ 9.606352200000001e-10 9.3675832e-10 4.311788200000002e-10 ] [ 5.799053200000001e-10 6.7370392e-10 7.918083200000001e-10 ] [ 5.900346200000001e-10 7.289022200000001e-10 5.5450152e-10 ] [ 9.7329292e-10 6.412662200000001e-10 6.9110072e-10 ] [ 5.6495372e-10 9.013031199999999e-10 7.2237802e-10 ] [ 7.957818200000002e-10 9.049572200000001e-10 7.205225200000001e-10 ] [ 8.0610062e-10 7.0626052e-10 8.425613199999999e-10 ] [ 9.464767199999999e-10 1.00003172e-09 8.6668892e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 1.0075076 -0.4545324 1.4794992 ] [ -0.6310457 -0.5979761 0.3178627 ] [ 0.3272106 2.9373812 0.1899037 ] [ 0.5418241 -0.6312328 -0.2380144 ] [ -1.2804935 -0.216684 -2.2946317 ] [ 1.3955865 -1.4305983 -0.6640596 ] [ 0.5720578 1.6694783 -0.5819437 ] [ -0.8952336 -0.4603116 0.9244312 ] [ -0.7030159 -0.9796746 0.9824534 ] [ 0.0865396 0.6576969 -0.3453564 ] [ 0.5907018 0.4214977 1.3265248 ] [ -0.862478 -0.3582055 1.4136715 ] [ 0.2966716 0.1798783 -1.7506592 ] [ -0.2112152 0.7479667 1.6549746 ] [ -0.7556428 0.7367012 -0.0592956 ] [ 0.1712732 1.3858472 -1.6303519 ] [ 0.448184 -0.4274238 -0.5859571 ] [ -1.4125408 -0.7226692 0.6749689 ] [ 2.0525925 -0.0111007 -0.8154902 ] [ 0.7666896 1.0637174 -0.9690627 ] [ -0.4301302 1.2653251 0.6649344 ] [ -0.178089 0.4664535 -0.1804348 ] [ -0.3415795 -0.6013755 0.3045306 ] [ -0.9887259 0.4564238 -0.2956516 ] [ 0.2250307 0.7293101 0.5747039 ] [ 0.471387 -1.2912419 1.4023937 ] [ 2.0414958 -0.1149211 -0.3110571 ] [ -1.5634003 -1.0801347 -0.2772557 ] [ 0.5621407 -0.5327989 0.0237193 ] [ 0.3168382 -0.0729369 -1.7413037 ] [ -0.8390604 -0.7564938 1.1243855 ] [ -0.4064746 -1.311531 -0.4242518 ] [ -0.0693953 1.1642809 0.6548994 ] [ 1.7386112 -0.2577711 -0.5345957 ] [ -0.7029123 0.6017173 0.5232979 ] [ -1.1042082 -2.2203382 -0.6923917 ] [ -1.3221722 -0.1025264 -0.2873882 ] [ 0.0422914 1.4900119 0.3538658 ] [ 0.9256844 -0.0814351 -1.2648027 ] [ 0.8076814 -0.2589069 0.9410282 ] [ -0.2323856 0.4303987 -0.8038479 ] [ 0.0437731 0.9379653 0.4935691 ] [ 0.1316292 0.0963826 -1.1904366 ] [ 1.2555903 -0.1714844 1.0442314 ] [ 0.1601215 0.4253522 -0.2036829 ] [ 0.0796641 -0.7979076 0.9481571 ] [ -1.1635296 -0.4198484 0.1454561 ] [ 1.645239 0.8287565 -0.3368752 ] [ 0.6358447 -2.1826677 0.0984311 ] [ -1.6185006 -0.2481845 -0.5512308 ] [ -0.1188101 0.022412 -0.7199405 ] [ -0.8056823 1.0306049 -0.5427078 ] [ 0.8837412 -0.9167562 0.2048586 ] [ 1.1531772 0.2833153 0.1917602 ] [ 1.2682295 -0.3759514 -0.4761173 ] [ -0.8178676 -0.6665253 0.4417092 ] [ -0.8619917 0.230744 0.2074772 ] [ -0.2734621 -1.967055 1.0850354 ] [ 0.0070247 -0.2688293 -2.0854841 ] [ 0.2220559 -1.2016708 0.7224768 ] [ -1.7571264 2.84816 0.8627209 ] [ 0.3886391 1.1779748 0.6031043 ] [ -0.5853188 0.2152969 1.0610979 ] [ -0.3302409 -0.3113493 -0.7878554 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 1.6142051352974185e-09 -7.282411906759416e-10 2.3704190482616926e-09 ] [ -1.0110466755261738e-09 -9.580633351104474e-10 5.092721907601518e-10 ] [ 5.242491777171205e-10 4.70620352379088e-09 3.0425927085014583e-10 ] [ 8.680979127580794e-10 -1.0113464427743953e-09 -3.813411102355296e-10 ] [ -2.051576765688879e-09 -3.47166041761656e-10 -3.676405293375698e-09 ] [ 2.235976081025841e-09 -2.2920711689001223e-09 -1.0639407747033863e-09 ] [ 9.165376404574451e-10 2.674799123230042e-09 -9.323765984435058e-10 ] [ -1.4343223558917023e-09 -7.375004898791544e-10 1.4811020683805809e-09 ] [ -1.1263556483104806e-09 -1.5696117530432964e-09 1.5740638814738557e-09 ] [ 1.386517250357064e-10 1.0537466054342347e-09 -5.533219544823576e-10 ] [ 9.464086216217413e-10 6.753137662247417e-10 2.1253270389815233e-09 ] [ -1.381842098939052e-09 -5.73908482270287e-10 2.264951445451731e-09 ] [ 4.753203054913944e-10 2.881968092236422e-10 -2.804865264337133e-09 ] [ -3.384040581856368e-10 1.1983747697500879e-09 2.6515616339834966e-09 ] [ -1.2106732378103351e-09 1.1803254488797607e-09 -9.50020248190104e-11 ] [ 2.744099190704088e-10 2.2203720021343246e-09 -2.6121117193775046e-09 ] [ 7.18069932532656e-10 -6.848084251754892e-10 -9.388067741464015e-10 ] [ -2.2631398643316672e-09 -1.1578437063514728e-09 1.0814194002566826e-09 ] [ 3.2886157426236447e-09 -1.77852821610438e-11 -1.306559343695987e-09 ] [ 1.2283721626508064e-09 1.7042631634592316e-09 -1.552609614820952e-09 ] [ -6.891445560177469e-10 2.0272743096337134e-09 1.0653423588228096e-09 ] [ -2.85330034572426e-10 7.47340898547519e-10 -2.890884205204632e-10 ] [ -5.47270693553403e-10 -9.635097743600669e-10 4.879118116580003e-10 ] [ -1.5841135344106207e-09 7.312715475614892e-10 -4.736860853247144e-10 ] [ 3.605389294726638e-10 1.1684836011602033e-09 9.207771600486727e-10 ] [ 7.55245236971358e-10 -2.0687976010217647e-09 2.2468824178088056e-09 ] [ 3.270836869169137e-09 -1.841239011735774e-10 -4.983684174598013e-10 ] [ -2.5048434302485905e-09 -1.7305665779125996e-09 -4.442126041833138e-10 ] [ 9.006486945604039e-10 -8.536379482009026e-10 3.80025082348362e-11 ] [ 5.076307607986188e-10 -1.168577969363946e-10 -2.7898761008377457e-09 ] [ -1.3443229673946937e-09 -1.2120366901258692e-09 1.801464175708407e-09 ] [ -6.512441064344964e-10 -2.101304322966654e-09 -6.797263208924413e-10 ] [ -1.1118352816942019e-10 1.8653836533924906e-09 1.0492645163006196e-09 ] [ 2.7855622402507008e-09 -4.1299483334047734e-10 -8.565167391768738e-10 ] [ -1.1261896628111983e-09 9.640573983335682e-10 8.384156680012685e-10 ] [ -1.7691365771111987e-09 -3.557373983617619e-09 -1.109333803315538e-09 ] [ -2.118353404964375e-09 -1.642654024481376e-10 -4.6044665892731876e-10 ] [ 6.77582928991476e-11 2.3872622505619445e-09 5.669555163317172e-10 ] [ 1.4831099161383095e-09 -1.3047341440745338e-10 -2.0264373325601118e-09 ] [ 1.2940482667964075e-09 -4.148145855613746e-10 1.5076933939750787e-09 ] [ -3.723227783980704e-10 6.895747404439758e-10 -1.2879063226699685e-09 ] [ 7.013223801774541e-11 1.5027860871628002e-09 7.907848792844094e-10 ] [ 2.108932285921128e-10 1.544219496441684e-10 -1.9072897047784043e-09 ] [ 2.01167744053705e-09 -2.7474829877550963e-10 1.6730431495691076e-09 ] [ 2.56542925901031e-10 6.814893560604948e-10 -3.263359831253586e-10 ] [ 1.276359595886394e-10 -1.2783889128110185e-09 1.5191151509812014e-09 ] [ -1.8641799380873663e-09 -6.726712963022856e-10 2.330463646927674e-10 ] [ 2.6359634831455258e-09 1.327814299575621e-09 -5.397335740140768e-10 ] [ 1.0187355211927399e-09 -3.497019188726522e-09 1.5770400847891738e-10 ] [ -2.5931238434349804e-09 -3.97635406820973e-10 -8.831691077011273e-10 ] [ -1.9035476610320341e-10 3.5907982721208004e-11 -1.153471846970277e-09 ] [ -1.2908453554873782e-09 1.6512110896659065e-09 -8.695137562495451e-10 ] [ 1.4159095011431208e-09 -1.4688053627146308e-09 3.282196621939524e-10 ] [ 1.8475935647015448e-09 4.539211537147002e-10 3.072337117711668e-10 ] [ 2.0319276714495027e-09 -6.023405485995875e-10 -7.628240131031682e-10 ] [ -1.3103683584256584e-09 -1.0678912616298402e-09 7.076961592628329e-10 ] [ -1.381062960441938e-09 3.69692645235696e-10 3.324151219277448e-10 ] [ -4.381345869045714e-10 -3.15156955879287e-09 1.7384183649428436e-09 ] [ 1.12548102008598e-11 -4.3071202299457617e-10 -3.3413138955985193e-09 ] [ 3.557727744218406e-10 -1.9252888775200873e-09 1.1575354475670913e-09 ] [ -2.8152268610645377e-09 4.56325540189344e-09 1.3822312676434507e-09 ] [ 6.226684850787894e-10 1.8873237000008235e-09 9.662796173249263e-10 ] [ -9.377841048009192e-10 3.449436625526346e-10 1.7000662617664686e-09 ] [ -5.291042535711306e-10 -4.988365734722562e-10 -1.2622835128507235e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -232.61496 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.726902536308446e-17 } }