{ "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" [ 10.653812 0 0 ] "si-unit" "m" "si-value" [ 1.0653812e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ 0 10.653812 0 ] "si-unit" "m" "si-value" [ 0.0 1.0653812e-09 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0 0 10.653812 ] "si-unit" "m" "si-value" [ 0.0 0.0 1.0653812e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 3.180696 2.883052 2.210396 ] [ 1.949989 0.5148048000000001 5.073609 ] [ 0.1960316 0.2092503 3.5207 ] [ 3.726507 1.061643 3.643724 ] [ 0.8157098 3.777474 4.433079 ] [ 2.563057 4.854239 3.388675 ] [ 4.563141 1.004897 7.215366 ] [ 2.208881 2.7064 5.937311 ] [ 0.8889178000000001 3.610379 7.649405 ] [ 3.802175 4.357309 5.347654 ] [ 4.070741 5.326056 7.569212 ] [ 0.0548896 1.501805 8.144193 ] [ 0.2001664 1.660769 10.436042 ] [ 2.406777 2.534311 10.638262 ] [ 3.266728 0.8196492000000001 9.283271 ] [ 2.589299 4.328638 9.118915 ] [ 4.805804 6.239905 1.586761 ] [ 2.752093 7.347408 1.266655 ] [ 2.632959 9.681890999999998 1.201071 ] [ 4.685427 9.995082 2.363007 ] [ 4.693973 10.143382 -0.03256773 ] [ 1.630587 7.055271 3.319277 ] [ 3.007165 7.674286 5.153554 ] [ 1.018234 7.238601 6.559822 ] [ 1.919717 8.964642999999999 7.858748 ] [ 3.416486 9.771788999999998 6.251736 ] [ 1.832921 6.360191 10.016222 ] [ 3.442716 7.36639 8.615495 ] [ 1.248394 10.210592 9.860067999999998 ] [ 8.698037999999999 0.6846327000000001 0.376848 ] [ 7.673243 3.424225 1.626437 ] [ 5.284053 3.857601 1.708307 ] [ 9.819294999999999 4.523871 1.802069 ] [ 5.574299 1.391658 5.055161 ] [ 8.636206 2.554788 4.364419 ] [ 10.436372 2.450287 2.844555 ] [ 5.660764 3.570497 4.111349 ] [ 9.36263 4.706713 4.944606 ] [ 9.337477 0.485246 5.317944 ] [ 9.369928999999999 4.418332 7.211123 ] [ 6.831585 0.7961035000000001 7.948351 ] [ 6.444545 1.07895 10.211722 ] [ 8.566441999999999 2.424213 8.231551 ] [ 7.839797 3.899764 9.968582 ] [ 6.217084 4.963594 8.551431999999998 ] [ 5.461026 3.239779 10.007322 ] [ 9.738351 5.338129 10.214232 ] [ 7.830739 5.628432 2.326948 ] [ 8.20596 6.887997 0.3788454 ] [ 7.82538 9.166974999999999 0.8325483 ] [ 5.389998 7.088418 5.057369 ] [ 5.745726 7.948956999999999 2.931321 ] [ 7.081923 5.379492 4.577819 ] [ 7.263172 10.416522 4.454894 ] [ 8.024626 8.671983999999998 3.110479 ] [ 10.359812 8.53525 3.591574 ] [ 8.317056999999998 7.538668 6.564252 ] [ 6.469674 8.916993999999999 6.068724 ] [ 10.089512 8.880486999999999 5.880041 ] [ 6.043254 6.529905 10.275872 ] [ 9.884459999999999 6.555433 8.080228 ] [ 7.607516 9.191923 8.204424999999999 ] [ 5.480155 8.465874 9.129171999999999 ] [ 9.473484 9.508894 9.772131 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 3.1806960000000005e-10 2.8830520000000003e-10 2.210396e-10 ] [ 1.949989e-10 5.1480480000000005e-11 5.073609000000001e-10 ] [ 1.960316e-11 2.092503e-11 3.5207e-10 ] [ 3.726507e-10 1.061643e-10 3.6437240000000005e-10 ] [ 8.157098e-11 3.777474e-10 4.4330790000000005e-10 ] [ 2.5630570000000004e-10 4.854239e-10 3.388675e-10 ] [ 4.563141e-10 1.004897e-10 7.215366e-10 ] [ 2.208881e-10 2.7064e-10 5.937311e-10 ] [ 8.889178000000001e-11 3.6103790000000003e-10 7.649405e-10 ] [ 3.8021750000000004e-10 4.357309e-10 5.347654000000001e-10 ] [ 4.070741e-10 5.326056e-10 7.569212000000001e-10 ] [ 5.48896e-12 1.5018050000000002e-10 8.144193e-10 ] [ 2.001664e-11 1.660769e-10 1.0436042e-09 ] [ 2.406777e-10 2.534311e-10 1.0638261999999999e-09 ] [ 3.2667280000000003e-10 8.196492000000002e-11 9.283270999999999e-10 ] [ 2.589299e-10 4.328638e-10 9.118915e-10 ] [ 4.805804e-10 6.239905000000001e-10 1.586761e-10 ] [ 2.752093e-10 7.347408e-10 1.266655e-10 ] [ 2.632959e-10 9.681890999999999e-10 1.201071e-10 ] [ 4.685426999999999e-10 9.995082e-10 2.363007e-10 ] [ 4.693973e-10 1.0143382e-09 -3.2567730000000006e-12 ] [ 1.630587e-10 7.055271e-10 3.319277e-10 ] [ 3.0071650000000004e-10 7.674286000000001e-10 5.153553999999999e-10 ] [ 1.0182340000000001e-10 7.238601000000001e-10 6.559822e-10 ] [ 1.919717e-10 8.964642999999999e-10 7.858748000000001e-10 ] [ 3.416486e-10 9.771788999999998e-10 6.251736e-10 ] [ 1.8329210000000002e-10 6.360191000000001e-10 1.0016222000000002e-09 ] [ 3.442716e-10 7.36639e-10 8.615494999999999e-10 ] [ 1.248394e-10 1.0210592000000001e-09 9.860067999999998e-10 ] [ 8.698037999999999e-10 6.846327000000002e-11 3.7684800000000004e-11 ] [ 7.673243e-10 3.424225e-10 1.626437e-10 ] [ 5.284053e-10 3.857601e-10 1.708307e-10 ] [ 9.819295e-10 4.523871e-10 1.802069e-10 ] [ 5.574299e-10 1.391658e-10 5.055161e-10 ] [ 8.636205999999999e-10 2.554788e-10 4.364419e-10 ] [ 1.0436372e-09 2.450287e-10 2.8445550000000003e-10 ] [ 5.660764000000001e-10 3.5704970000000003e-10 4.1113489999999997e-10 ] [ 9.36263e-10 4.706713e-10 4.944606000000001e-10 ] [ 9.337477e-10 4.8524600000000003e-11 5.317944e-10 ] [ 9.369929e-10 4.4183320000000005e-10 7.211123e-10 ] [ 6.831585e-10 7.961035e-11 7.948351e-10 ] [ 6.444545e-10 1.07895e-10 1.0211722e-09 ] [ 8.566441999999998e-10 2.4242130000000003e-10 8.231551e-10 ] [ 7.839797e-10 3.8997639999999997e-10 9.968582e-10 ] [ 6.217084e-10 4.963593999999999e-10 8.551431999999999e-10 ] [ 5.461026e-10 3.239779e-10 1.0007322e-09 ] [ 9.738351000000001e-10 5.338129e-10 1.0214232000000002e-09 ] [ 7.830739000000001e-10 5.628432000000001e-10 2.3269479999999998e-10 ] [ 8.20596e-10 6.887997e-10 3.788454e-11 ] [ 7.825380000000001e-10 9.166975e-10 8.325483e-11 ] [ 5.389998e-10 7.088418000000001e-10 5.057369e-10 ] [ 5.745726e-10 7.948957e-10 2.931321e-10 ] [ 7.081923e-10 5.379492e-10 4.577819e-10 ] [ 7.263172000000001e-10 1.0416522e-09 4.4548940000000005e-10 ] [ 8.024625999999999e-10 8.671983999999999e-10 3.1104790000000003e-10 ] [ 1.0359812e-09 8.53525e-10 3.5915740000000003e-10 ] [ 8.317056999999999e-10 7.538668e-10 6.564252e-10 ] [ 6.469674000000001e-10 8.916993999999999e-10 6.068723999999999e-10 ] [ 1.0089511999999999e-09 8.880486999999999e-10 5.880041e-10 ] [ 6.043254e-10 6.529905000000001e-10 1.0275872000000001e-09 ] [ 9.88446e-10 6.555433e-10 8.080228e-10 ] [ 7.607516000000001e-10 9.191922999999999e-10 8.204424999999999e-10 ] [ 5.480155e-10 8.465874e-10 9.129171999999999e-10 ] [ 9.473484e-10 9.508894e-10 9.772131e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 0.1381793 -1.8711092 -0.3361351 ] [ -0.2332947 1.2106243 -0.3142333 ] [ 2.2666161 -2.1538147 -0.9217319 ] [ -0.9250309 1.6305418 -0.6605386 ] [ -0.4791353 0.2326824 -0.1071203 ] [ 1.5848886 1.1323513 -1.4349712 ] [ -0.2091827 1.7338107 0.4868277 ] [ 1.0486939 -1.7195549 2.0889927 ] [ 1.9910062 1.9062114 -0.2481404 ] [ 1.1465384 1.2140264 0.9654026 ] [ 1.2622862 -0.3555834 -2.6234162 ] [ 1.2258143 -4.6092627 -5.8905069 ] [ 0.076126 1.4203194 6.8327017 ] [ 0.2005411 1.5381043 2.4821152 ] [ 0.6778855 -1.5386273 -0.6914757 ] [ -0.6135994 -1.8224518 -0.1804055 ] [ 0.4561952 -2.1325211 0.2307291 ] [ 0.2247527 -0.8016405 2.4488115 ] [ -8.0724782 0.1190863 -1.8857533 ] [ 5.0573534 -0.2300508 4.0953193 ] [ 4.7654498 0.7605063 -5.5957181 ] [ -2.1406497 1.3347482 -2.2128069 ] [ 2.1714704 -2.2052294 0.1403063 ] [ 0.0765077 -3.825348 -0.8500699 ] [ -0.3710137 3.7646544 2.5099635 ] [ 1.6787521 0.3829358 0.4479846 ] [ -5.560267 -0.2451018 0.4282501 ] [ 1.2276297 0.550992 -1.315963 ] [ 0.3259329 -2.5119623 0.8254568 ] [ -2.2315239 13.1731159 4.2414484 ] [ -4.9526306 -12.4696238 -1.3098374 ] [ -0.6076028 2.3846266 0.477069 ] [ 12.1999831 0.5650168 0.2132931 ] [ 1.3451283 -0.7977814 -0.6370428 ] [ -6.1319345 0.5467958 -2.2683473 ] [ 1.2239001 -1.1775619 -4.5251826 ] [ -0.151325 -0.6796597 -1.91529 ] [ 0.4339326 4.6595367 -0.9063081 ] [ 0.1009858 -1.06878 3.9195843 ] [ 0.2691536 0.9079999 2.6935221 ] [ 1.4426839 -2.0101218 -3.6462177 ] [ -0.5993957 -0.8426516 4.1778029 ] [ -4.0953289 0.5104738 1.0632059 ] [ 6.8356946 -2.9980146 -0.440281 ] [ -0.4941737 4.6264659 -6.0350998 ] [ -6.1793472 -3.2984842 3.6554796 ] [ 4.8497998 -1.6736457 -3.8731329 ] [ -5.697963 11.6559052 5.4206332 ] [ -3.0074896 1.1598008 -0.1802586 ] [ -7.3862241 -3.2222287 4.5674828 ] [ -2.0062414 -2.7135135 2.5322935 ] [ -0.3524961 -0.2487253 -2.1765263 ] [ -0.522929 3.1764209 2.0261814 ] [ -0.9724371 3.4966503 1.9052251 ] [ 0.8995048 -3.527127 -1.3454857 ] [ 1.0749892 -2.7813136 -2.7141228 ] [ 1.5010709 -5.5382382 -1.6446945 ] [ -7.2710728 4.5163725 -3.0916783 ] [ 0.8195679 1.1274096 1.1947796 ] [ 1.0752921 0.3265059 0.2041531 ] [ 1.6470922 0.1698808 2.213967 ] [ -0.4070015 1.9769991 5.1248272 ] [ 1.0273578 3.0527134 1.4405341 ] [ 7.3230123 -5.8945559 -9.0758511 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 2.2138764393850947e-10 -2.9978474152037914e-09 -5.385477986502702e-10 ] [ -3.7377931409654974e-10 1.9396339500323658e-09 -5.034572467368326e-10 ] [ 3.6315193237488745e-09 -3.4507915578753657e-09 -1.4767773008255636e-09 ] [ -1.4820628814975827e-09 2.6124159511971495e-09 -1.0582995020559628e-09 ] [ -7.676593758599943e-10 3.72798301351634e-10 -1.7162564027308225e-10 ] [ 2.539271461492443e-09 1.814226779392487e-09 -2.2990773081613207e-09 ] [ -3.351476314158202e-10 2.7778709684328828e-09 7.799839592978361e-10 ] [ 1.680192848955573e-09 -2.755030658962082e-09 3.346935264961868e-09 ] [ 3.189943585507849e-09 3.054087339382437e-09 -3.9756474755596034e-10 ] [ 1.836957019329439e-09 1.9450847151139893e-09 1.5467454753795341e-09 ] [ 2.022405438398473e-09 -5.697074102245747e-10 -4.2031761022679766e-09 ] [ 1.9639710129023174e-09 -7.384852937065485e-09 -9.437632439841083e-09 ] [ 1.219672974350208e-10 2.2756025367486835e-09 1.0947194920640416e-08 ] [ 3.213022619295149e-10 2.4643147498119496e-09 3.976786943572316e-09 ] [ 1.0860922996793184e-09 -2.4651526881846278e-09 -1.1078662003913146e-09 ] [ -9.830946132169075e-10 -2.9198896664948775e-09 -2.890414743637344e-10 ] [ 7.309052839611803e-10 -3.416675449782699e-09 3.6966876975822527e-10 ] [ 3.6009352140167617e-10 -1.2843696673864223e-09 3.92342853404618e-09 ] [ -1.2933535843957668e-08 1.9079728571757505e-10 -3.0213098498564487e-09 ] [ 8.102773380603391e-09 -3.6858201335633666e-10 6.5614248371710215e-09 ] [ 7.635092257156036e-09 1.218465413831111e-09 -8.965328716407397e-09 ] [ -3.429698902662534e-09 2.1385023606948824e-09 -3.5453074815249236e-09 ] [ 3.4790791076392244e-09 -3.5331669881808116e-09 2.2479547361095103e-10 ] [ 1.2257884825118015e-10 -6.128883132024038e-09 -1.361962119825794e-09 ] [ -5.94429476136505e-10 6.031641265071852e-09 4.021404838761341e-09 ] [ 2.6896573667389038e-09 6.135307860273446e-10 7.177504525984397e-10 ] [ -8.908529792805753e-09 -3.926963736759975e-10 6.861322980752622e-10 ] [ 1.966879604339718e-09 8.827865006478337e-10 -2.1084051524378306e-09 ] [ 5.222020723295443e-10 -4.0246072693909956e-09 1.3225275864403815e-09 ] [ -3.5752954213364374e-09 2.1105658318068754e-08 6.7955494648095675e-09 ] [ -7.934988958778676e-09 -1.997853972253126e-08 -2.098590859329458e-09 ] [ -9.734870008926182e-10 3.8205929878577935e-09 7.643487983084353e-10 ] [ 1.954652769697511e-08 9.052567073192295e-10 3.417332181979565e-10 ] [ 2.1551331142364487e-09 -1.2781867075890931e-09 -1.0206550806089702e-09 ] [ -9.824442096176938e-09 8.760634471116328e-10 -3.634293011914804e-09 ] [ 1.9609041264147822e-09 -1.8866621457248275e-09 -7.250141766570958e-09 ] [ -2.4244937714256e-10 -1.0889348814399419e-09 -3.068632860052032e-09 ] [ 6.952366667229581e-10 7.465400764499583e-09 -1.4520656490616684e-09 ] [ 1.6179708779278464e-10 -1.7123743287786242e-09 6.279866328714734e-09 ] [ 4.312316053241549e-10 1.4547762114687378e-09 4.3154981362281195e-09 ] [ 2.311434415784565e-09 -3.2205701529204135e-09 -5.841884753287148e-09 ] [ -9.603377771480505e-10 -1.3500766929997133e-09 6.69357813269044e-09 ] [ -6.561440218066581e-09 8.17869187890935e-10 1.7034436360766227e-09 ] [ 1.0951990075048808e-08 -4.803348900937064e-09 -7.054079247824448e-10 ] [ -7.91753548754233e-10 7.412415501908432e-09 -9.669295803754757e-09 ] [ -9.900405615645942e-09 -5.284754269318191e-09 5.856723952931336e-09 ] [ 7.770235855120517e-09 -2.6814760120424507e-09 -6.2054429816313045e-09 ] [ -9.12914310478343e-09 1.867481880570115e-08 8.684811782972291e-09 ] [ -4.818529524419144e-09 1.8582057265451366e-09 -2.8880611461813886e-10 ] [ -1.1834035569009521e-08 -5.162579490010777e-09 7.3179141580661216e-09 ] [ -3.214353066761061e-09 -4.347527889925181e-09 4.057181442703805e-09 ] [ -5.647610103431789e-10 -3.985018606614663e-10 -3.487179552416327e-09 ] [ -8.378246181383232e-10 5.089187303800495e-09 3.2463004685798133e-09 ] [ -1.5580159868185518e-09 5.6022513617733065e-09 3.052507112581342e-09 ] [ 1.44116556085738e-09 -5.651080417992442e-09 -2.1557057321607227e-09 ] [ 1.7223225638524956e-09 -4.456155625033083e-09 -4.348504096140234e-09 ] [ 2.404980702143215e-09 -8.873235764461476e-09 -2.635091076258346e-09 ] [ -1.1649542848294794e-08 7.236026430324049e-09 -4.953414691294689e-09 ] [ 1.3130925285381524e-09 1.8063093031854797e-09 1.9142479421287758e-09 ] [ 1.7228078631509356e-09 5.231201195332628e-10 3.270893238838445e-10 ] [ 2.6389326151420375e-09 2.7217904608280064e-10 3.5471661666227133e-09 ] [ -6.520882879305312e-10 3.1675017373626413e-09 8.210878325479926e-09 ] [ 1.6460086483565224e-09 4.8909860394828785e-09 2.3079900564851692e-09 ] [ 1.1732759100890836e-08 -9.444119652978703e-09 -1.4541116446281963e-08 ] ] } "unrelaxed-potential-energy" { "source-value" -238.4014 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.819611494459892e-17 } }