{ "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" [ 10.5985 0 0 ] "si-unit" "m" "si-value" [ 1.05985e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.17442 9.21161 0 ] "si-unit" "m" "si-value" [ -5.174419999999999e-10 9.211610000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.42609 -0.00977198 10.5161 ] "si-unit" "m" "si-value" [ 4.260900000000001e-11 -9.77198e-13 1.05161e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0409135 0.0270498 -0.0137109 ] [ 0.0697032 0.0175591 2.25284 ] [ 0.277505 -0.17655 5.24147 ] [ 0.283837 0.183165 7.92422 ] [ -1.38584 2.22006 0.0637636 ] [ -1.44165 2.25941 2.39012 ] [ -1.12736 2.34287 5.18637 ] [ -1.05492 2.38642 7.64414 ] [ -2.59134 4.6557 0.203448 ] [ -2.92772 4.47634 2.70551 ] [ -2.1375 4.93704 5.12675 ] [ -2.13046 4.8652 8.11526 ] [ -3.99004 6.85303 -0.133988 ] [ -3.78891 6.91411 2.6135 ] [ -3.6247 7.07187 5.21436 ] [ -3.62522 6.9389 7.2731 ] [ 2.63698 -0.0276547 -0.331699 ] [ 2.96361 0.0445678 2.72422 ] [ 3.0463 0.19871 4.77384 ] [ 2.79404 0.0142487 7.659 ] [ 1.71679 2.36175 -0.129159 ] [ 1.43066 2.72908 2.58833 ] [ 1.51704 2.30626 5.09185 ] [ 1.70853 2.34379 7.42423 ] [ -0.0364367 4.65665 0.0585864 ] [ 0.0533651 4.69525 2.74201 ] [ 0.0881708 4.77505 4.97833 ] [ 0.137284 4.47206 7.85719 ] [ -1.37326 7.01402 0.0996914 ] [ -0.842078 7.04042 2.52433 ] [ -1.13498 6.88054 5.16228 ] [ -0.949151 6.937 7.79374 ] [ 5.27744 -0.162719 0.0778446 ] [ 5.20808 -0.151178 2.28577 ] [ 5.48132 -0.133552 5.25721 ] [ 5.82526 -0.10526 7.32915 ] [ 3.92699 2.1966 -0.074901 ] [ 4.22855 2.14096 2.19375 ] [ 4.22017 2.35458 5.06192 ] [ 4.1739 2.27154 7.91774 ] [ 2.73094 4.26896 0.00598178 ] [ 2.86015 4.46897 2.37159 ] [ 2.89736 4.58166 5.13349 ] [ 2.93322 4.58862 7.59919 ] [ 1.45551 6.80239 0.0908878 ] [ 1.44936 6.84223 2.17558 ] [ 1.60997 6.77704 5.13725 ] [ 1.38958 6.77665 7.18225 ] [ 7.98923 -0.115709 0.19275 ] [ 8.00431 -0.0739984 2.34674 ] [ 7.97935 0.183172 5.09188 ] [ 8.28623 -0.14939 7.49211 ] [ 6.65857 2.20273 -0.375537 ] [ 6.66397 2.21593 2.22235 ] [ 6.42619 1.91796 4.90976 ] [ 6.79927 2.23613 7.1125 ] [ 5.37298 4.30803 -0.158896 ] [ 5.30982 4.45782 2.40261 ] [ 5.33833 4.33365 5.26997 ] [ 5.4853 4.82883 7.81351 ] [ 3.89373 6.64187 -0.641858 ] [ 4.11705 6.87282 2.36072 ] [ 4.20715 6.86242 4.90565 ] [ 4.28423 6.87173 7.49915 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 4.09135e-12 2.70498e-12 -1.37109e-12 ] [ 6.970320000000001e-12 1.7559100000000001e-12 2.25284e-10 ] [ 2.7750500000000002e-11 -1.7655000000000003e-11 5.24147e-10 ] [ 2.8383700000000003e-11 1.83165e-11 7.924220000000001e-10 ] [ -1.38584e-10 2.2200600000000003e-10 6.3763600000000005e-12 ] [ -1.4416500000000001e-10 2.25941e-10 2.39012e-10 ] [ -1.12736e-10 2.34287e-10 5.186370000000001e-10 ] [ -1.0549200000000001e-10 2.3864200000000003e-10 7.644140000000001e-10 ] [ -2.5913400000000005e-10 4.655700000000001e-10 2.03448e-11 ] [ -2.92772e-10 4.4763400000000007e-10 2.70551e-10 ] [ -2.1375000000000004e-10 4.93704e-10 5.126750000000001e-10 ] [ -2.13046e-10 4.8652e-10 8.11526e-10 ] [ -3.99004e-10 6.85303e-10 -1.33988e-11 ] [ -3.7889100000000003e-10 6.91411e-10 2.6135000000000003e-10 ] [ -3.6247e-10 7.07187e-10 5.214360000000001e-10 ] [ -3.62522e-10 6.938900000000001e-10 7.2731e-10 ] [ 2.63698e-10 -2.7654700000000003e-12 -3.31699e-11 ] [ 2.96361e-10 4.45678e-12 2.72422e-10 ] [ 3.0463e-10 1.9871e-11 4.77384e-10 ] [ 2.79404e-10 1.42487e-12 7.659e-10 ] [ 1.71679e-10 2.3617499999999996e-10 -1.29159e-11 ] [ 1.4306600000000002e-10 2.72908e-10 2.58833e-10 ] [ 1.51704e-10 2.30626e-10 5.09185e-10 ] [ 1.70853e-10 2.34379e-10 7.42423e-10 ] [ -3.64367e-12 4.65665e-10 5.85864e-12 ] [ 5.33651e-12 4.69525e-10 2.74201e-10 ] [ 8.81708e-12 4.77505e-10 4.97833e-10 ] [ 1.37284e-11 4.47206e-10 7.85719e-10 ] [ -1.37326e-10 7.014020000000001e-10 9.96914e-12 ] [ -8.420780000000001e-11 7.04042e-10 2.52433e-10 ] [ -1.1349800000000002e-10 6.880540000000001e-10 5.16228e-10 ] [ -9.49151e-11 6.937000000000001e-10 7.79374e-10 ] [ 5.27744e-10 -1.62719e-11 7.78446e-12 ] [ 5.20808e-10 -1.5117800000000002e-11 2.28577e-10 ] [ 5.481320000000001e-10 -1.3355200000000001e-11 5.25721e-10 ] [ 5.82526e-10 -1.0526000000000001e-11 7.32915e-10 ] [ 3.92699e-10 2.1966000000000002e-10 -7.4901e-12 ] [ 4.2285500000000004e-10 2.1409600000000003e-10 2.19375e-10 ] [ 4.2201700000000003e-10 2.35458e-10 5.06192e-10 ] [ 4.1739e-10 2.27154e-10 7.917740000000001e-10 ] [ 2.73094e-10 4.26896e-10 5.98178e-13 ] [ 2.86015e-10 4.46897e-10 2.37159e-10 ] [ 2.89736e-10 4.5816600000000005e-10 5.13349e-10 ] [ 2.93322e-10 4.5886199999999997e-10 7.59919e-10 ] [ 1.45551e-10 6.80239e-10 9.088780000000001e-12 ] [ 1.44936e-10 6.84223e-10 2.17558e-10 ] [ 1.6099699999999999e-10 6.777040000000001e-10 5.13725e-10 ] [ 1.38958e-10 6.776650000000001e-10 7.18225e-10 ] [ 7.98923e-10 -1.1570900000000001e-11 1.9275000000000003e-11 ] [ 8.00431e-10 -7.399840000000001e-12 2.34674e-10 ] [ 7.97935e-10 1.83172e-11 5.09188e-10 ] [ 8.28623e-10 -1.4939e-11 7.49211e-10 ] [ 6.65857e-10 2.20273e-10 -3.7553700000000005e-11 ] [ 6.66397e-10 2.2159300000000003e-10 2.22235e-10 ] [ 6.42619e-10 1.9179600000000002e-10 4.909760000000001e-10 ] [ 6.79927e-10 2.2361300000000002e-10 7.1125e-10 ] [ 5.37298e-10 4.30803e-10 -1.58896e-11 ] [ 5.309820000000001e-10 4.45782e-10 2.40261e-10 ] [ 5.33833e-10 4.33365e-10 5.26997e-10 ] [ 5.4853e-10 4.82883e-10 7.81351e-10 ] [ 3.8937300000000005e-10 6.64187e-10 -6.41858e-11 ] [ 4.1170500000000003e-10 6.87282e-10 2.36072e-10 ] [ 4.2071500000000003e-10 6.86242e-10 4.90565e-10 ] [ 4.2842300000000003e-10 6.87173e-10 7.499150000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 0.42508210000000013 -0.03713670000000001 -1.9436906000000005 ] [ 0.15006380000000002 -0.07998900000000002 1.1192727000000002 ] [ -0.23795460000000004 1.5575057000000005 -0.5791541000000001 ] [ -0.12846620000000003 -0.20021770000000005 0.3190062000000001 ] [ 0.6187841000000001 0.7090392000000001 -1.7316319000000004 ] [ 0.9820659000000003 0.32143340000000004 1.3270551000000002 ] [ -0.022262000000000004 -0.07768250000000002 -0.037203900000000005 ] [ -0.35905220000000004 -0.8323250000000002 0.4882427000000001 ] [ -0.33083640000000003 0.17595740000000004 -1.1209123000000003 ] [ 1.1569443000000001 0.5803950000000001 -0.29667180000000004 ] [ -3.723579000000001 -3.023352600000001 -0.25439710000000004 ] [ -1.9670272000000004 -0.7666268000000003 0.30063150000000005 ] [ -0.4235640000000001 0.30713660000000004 0.9122796000000002 ] [ -0.3784016000000001 0.15329760000000003 -0.34978640000000005 ] [ 0.4217845000000001 -0.6338252000000001 -2.9095554000000003 ] [ -0.5340368000000001 0.08707520000000002 3.130380400000001 ] [ -0.8121937000000002 0.11236960000000003 -1.0608524000000001 ] [ -1.7431029000000005 0.18972670000000005 -1.9149948000000006 ] [ -1.0073814000000003 -0.17811080000000004 2.8367222000000005 ] [ 0.7149149000000001 -0.4845752000000001 1.4020016000000002 ] [ -4.170156100000001 -1.9142826000000004 -0.017860500000000005 ] [ -1.3512373000000002 -2.2507986000000004 0.30512150000000005 ] [ 0.09361050000000001 -0.31829960000000007 -0.31825040000000004 ] [ -1.3894810000000002 0.04272240000000001 0.6820588000000001 ] [ 0.30852880000000005 -0.6187913000000002 -1.4740246000000001 ] [ -0.21749300000000005 -0.6388930000000002 -1.0124964000000003 ] [ 1.9243489000000005 -1.2526845000000002 -0.11611460000000003 ] [ 1.9573226000000004 0.06022930000000001 0.9929412000000002 ] [ -0.21672770000000005 -0.8655869000000003 -1.4751151000000002 ] [ -2.3893655000000003 -1.2397233000000003 0.16912580000000002 ] [ 0.5548994000000002 2.8916662000000004 -0.3789604000000001 ] [ -0.35264850000000003 0.8260822000000002 0.9558748000000002 ] [ 0.15262870000000003 0.6521657000000001 -2.6746112000000006 ] [ 2.0639514000000005 1.2541223000000001 1.1298880000000002 ] [ -0.8302371000000002 -0.47765780000000013 -2.6698451000000003 ] [ -0.7555571000000002 -0.19996960000000005 3.7967248000000007 ] [ 2.5622580000000004 -1.5274082000000004 -1.8169349000000004 ] [ -0.7801674000000002 0.29344430000000005 0.7671056000000003 ] [ -1.6899026000000004 -1.1490170000000002 -0.41957290000000014 ] [ 0.8861002000000002 -0.4151837000000001 0.5021909000000001 ] [ 0.26504790000000006 4.033528300000001 -0.5536486000000002 ] [ 0.19016840000000004 1.7194916000000005 0.3726843000000001 ] [ -0.30106970000000005 -0.00032749999999999994 -0.5594814000000001 ] [ -0.8436106000000002 0.37414880000000006 0.36624580000000007 ] [ -0.011076900000000002 -0.49448350000000013 -3.367798800000001 ] [ 1.9539643000000004 -0.6296335000000001 3.3964760000000007 ] [ -0.059982500000000015 -0.16833250000000002 -3.2293524000000007 ] [ 1.1479352000000003 -0.3896822000000001 4.193631500000001 ] [ -0.08969190000000002 -0.35452780000000006 -3.742574700000001 ] [ 0.15035130000000002 -0.33291560000000003 3.312352400000001 ] [ 2.2532968000000007 -1.2083460000000001 -2.2404777000000005 ] [ 0.24814950000000005 0.14213520000000002 1.6423275000000004 ] [ 0.24590500000000007 -0.4702029000000001 -0.8827862000000002 ] [ 0.13668950000000002 -0.5540877000000001 2.1614586000000005 ] [ 1.3096185000000002 1.4447252000000002 -1.4718384000000002 ] [ 0.9326293000000002 1.1655344000000003 2.6452611000000004 ] [ -0.17400010000000002 1.1672235000000002 -0.6716644000000002 ] [ 0.19430320000000006 0.8388165000000002 0.4789554000000001 ] [ 1.3950592000000002 2.1058263000000004 -0.4418363000000001 ] [ 1.5401112000000003 -1.0184636000000002 -0.35206000000000004 ] [ 0.26516550000000005 0.5660324000000001 -0.003914800000000001 ] [ 0.6653020000000001 0.10372790000000003 1.7580119000000005 ] [ -0.20141120000000007 0.18637500000000004 -0.6724471000000001 ] [ -0.3753108000000001 0.7412066000000002 1.2984897000000002 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 6.810566025405679e-10 -5.949955251366338e-11 -3.1141356373887254e-09 ] [ 2.404287119884071e-10 -1.2815650572117123e-10 1.7932725522396926e-09 ] [ -3.812452969318158e-10 2.4953992193027394e-09 -9.279071588604655e-10 ] [ -2.05825542203017e-10 -3.2078411801034825e-10 5.111042755302491e-10 ] [ 9.914014183427693e-10 1.1360060294707355e-09 -2.7743801460114845e-09 ] [ 1.5734430250649112e-09 5.149930786242548e-10 2.1261766557334063e-09 ] [ -3.5667655932249606e-11 -1.2446108534529603e-10 -5.960721878258113e-11 ] [ -5.752650404868059e-10 -1.3335316559073603e-09 7.822510392162683e-10 ] [ -5.300583453896372e-10 2.81914832536754e-10 -1.7958994810271564e-09 ] [ 1.8536291090278218e-09 9.298952998292162e-10 -4.753206220106535e-10 ] [ -5.9658312195018445e-09 -4.843944852154896e-09 -4.0758908601931977e-10 ] [ -3.1515249923176864e-09 -1.228271535838718e-09 4.816647607760353e-10 ] [ -6.786243382125314e-10 4.920870799120013e-10 1.4616330467527761e-09 ] [ -6.062661967933135e-10 2.4560983074475016e-10 -5.604195923537972e-10 ] [ 6.757732649158178e-10 -1.0154999171138842e-09 -4.661621638802393e-09 ] [ -8.556212756068456e-10 1.395098496914842e-10 5.015422291090554e-09 ] [ -1.3012777577010494e-09 1.8003594600864774e-10 -1.6996729133995702e-09 ] [ -2.792758714028681e-09 3.0397568308153544e-10 -3.0681598975135727e-09 ] [ -1.6140029273087737e-09 -2.8536495967198474e-10 4.544929988544343e-09 ] [ 1.1454199386415702e-09 -7.763750564594844e-10 2.2462541858441938e-09 ] [ -6.681326608506508e-09 -3.0670188273242386e-09 -2.8615675535798408e-11 ] [ -2.164920811212916e-09 -3.606176895049372e-09 4.888585338034273e-10 ] [ 1.4998055456139841e-10 -5.099721775299918e-10 -5.098933504402484e-10 ] [ -2.2261939732458053e-09 6.844883046446594e-11 1.0927786633709031e-09 ] [ 4.943176302034791e-10 -9.914129540144393e-10 -2.361647752604072e-09 ] [ -3.484621997876545e-10 -1.0236194277927746e-09 -1.6221980607241657e-09 ] [ 3.083146817842198e-09 -2.007021819138538e-09 -1.8603609745354372e-10 ] [ 3.1359765090834708e-09 9.649797634714946e-11 1.5908671764690974e-09 ] [ -3.4723605401975627e-10 -1.386823094450748e-09 -2.3633949262090547e-09 ] [ -3.828185542646103e-09 -1.986255687521025e-09 2.709694027340967e-10 ] [ 8.890468455759478e-10 4.6329599807975775e-09 -6.071614930890165e-10 ] [ -5.650051820601889e-10 1.3235295876990302e-09 1.5314802569718763e-09 ] [ 2.4453813480309703e-10 1.0448846374276666e-09 -4.285199534369834e-09 ] [ 3.3068146795474303e-09 2.009325428683924e-09 1.8102801377224708e-09 ] [ -1.330186471340792e-09 -7.652921599027625e-10 -4.2775634003774385e-09 ] [ -1.210535921299448e-09 -3.203866179907278e-10 6.083023710171557e-09 ] [ 4.105189864057767e-09 -2.447177708458211e-09 -2.9110506182955866e-09 ] [ -1.2499659685903223e-09 4.701495969670216e-10 1.229038658004757e-09 ] [ -2.7075224371491347e-09 -1.840928174301754e-09 -6.722298911012566e-10 ] [ 1.4196890241262046e-09 -6.651976174772412e-10 8.045985191585109e-10 ] [ 4.2465354877213643e-10 6.462424741595171e-09 -8.870428430586512e-10 ] [ 3.046833644949428e-10 2.754929241181986e-09 5.971060723992136e-10 ] [ -4.823668345712698e-10 -5.247128433119999e-13 -8.963880188524534e-10 ] [ -1.3516131803790608e-09 5.994524600603751e-10 5.867904582261927e-10 ] [ -1.7747150210939525e-11 -7.922499030713571e-10 -5.395808500918297e-09 ] [ 3.130595919337838e-09 -1.008784073372477e-09 5.441754440308302e-09 ] [ -9.610255915713603e-11 -2.6969839602081604e-10 -5.173992915604371e-09 ] [ 1.8391949396333727e-09 -6.243397103819099e-10 6.718938345550437e-09 ] [ -1.4370226525513154e-10 -5.680161525836584e-10 -5.9962656859375754e-09 ] [ 2.4088933776688706e-10 -5.333895910196045e-10 5.306973575130772e-09 ] [ 3.6101794526834544e-09 -1.935983711037197e-09 -3.589640990363757e-09 ] [ 3.975793273632097e-10 2.277256944327322e-10 2.631298724196913e-09 ] [ 3.939832419378241e-10 -7.533480934123605e-10 -1.4143794108048733e-09 ] [ 2.1900072120884164e-10 -8.877463588128443e-10 3.4630384357471e-09 ] [ 2.0982401428671654e-09 2.3147049389206045e-09 -2.3581450740756793e-09 ] [ 1.49423686033307e-09 1.867391966418156e-09 4.2381754903316915e-09 ] [ -2.7877889223686213e-10 1.870098202948349e-09 -1.0761249987036599e-09 ] [ 3.1130804438662666e-10 1.3439321854412835e-09 7.673711442859125e-10 ] [ 2.2351312348719518e-09 3.3739056653257677e-09 -7.078997900807752e-10 ] [ 2.4675301580722336e-09 -1.6317585690558033e-09 -5.64062301118848e-10 ] [ 4.248419647427425e-10 9.068838778953141e-10 -6.272201035107842e-12 ] [ 1.0659313101714817e-09 1.6619041630468038e-10 2.8166455652681883e-09 ] [ -3.2269631580727307e-10 2.986056677016001e-10 -1.07737902234476e-09 ] [ -6.013141892937448e-10 1.1875438857026575e-09 2.0804098396896062e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -214.70234 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.439910695790527e-17 } }