{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.05856e-09 0.0 0.0 ] "source-value" [ 10.5856 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -5.4462e-10 9.064930000000001e-10 0.0 ] "source-value" [ -5.4462 9.06493 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -2.79622e-11 1.88792e-11 1.03176e-09 ] "source-value" [ -0.279622 0.188792 10.3176 ] } "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" ] } "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "unrelaxed-configuration-forces" { "si-unit" "kg m / s^2" "source-unit" "eV/angstrom" "si-value" [ [ 2.393702019603431e-09 -3.2941488324893567e-10 -1.7465014918899745e-09 ] [ -5.753133941772215e-09 1.666981140322794e-09 -7.624499145992294e-09 ] [ -4.088511365652901e-09 3.856019516208613e-09 6.769967190269929e-09 ] [ -9.847427723067244e-10 1.4096925635360467e-09 1.7940026641257909e-09 ] [ 4.056277014001363e-10 4.468408591175975e-09 -9.433931572064696e-10 ] [ -6.703622177926236e-09 -3.842320265230124e-09 2.801319303931277e-10 ] [ 1.1257903430535539e-08 -6.454571993323642e-10 1.8255493615716806e-09 ] [ 1.203508614422957e-09 -1.905758168432819e-09 -1.923803643930551e-09 ] [ 2.1273331068182993e-09 -4.6242726587242754e-10 2.7465844644702104e-09 ] [ -1.3257806458512539e-09 -1.6322638955620035e-09 -2.3804332734829516e-09 ] [ -8.315126831230196e-10 -9.273742749163872e-10 3.683295744079634e-09 ] [ 3.120148766464249e-09 1.2617831426923566e-09 -4.177446587696888e-09 ] [ 4.375566781877492e-09 9.853086931327234e-09 8.596368108715566e-10 ] [ 1.0149340283314177e-10 2.5966027883851777e-10 -7.064990070612097e-10 ] [ -2.807327466259277e-10 2.1298044642558834e-09 -1.4242138913386675e-09 ] [ 5.929730815664316e-09 9.330972978711834e-09 -4.612827670251253e-09 ] [ -2.485930996344459e-09 4.393324987107114e-09 -1.0618829302860443e-09 ] [ 8.696121067085532e-09 4.1015032556533057e-10 2.1539630446502785e-10 ] [ 8.672341401461957e-09 -1.4241148768235021e-09 9.000957759883084e-10 ] [ 1.7069879711971565e-09 -3.781204116506074e-10 7.223088053022778e-10 ] [ -2.2726346647763135e-10 -4.27584041963943e-09 -5.116104031247597e-10 ] [ 5.368000162181717e-09 -3.138946624103109e-09 -5.147508615627222e-09 ] [ -8.193114672849792e-11 -1.3211852828674753e-09 1.1325683832913806e-08 ] [ -1.7691372034062988e-09 -5.225845118889293e-10 -3.9522938286994985e-09 ] [ -1.0715124123212075e-08 -2.350093976338497e-09 2.6670777314043074e-10 ] [ -1.709139854616553e-09 8.331003920889338e-09 -2.40117441114518e-09 ] [ -2.836970457444332e-09 -1.965125381157604e-09 4.25139408832394e-09 ] [ -9.68632245513932e-10 1.2177479591403168e-09 -2.439396737699295e-09 ] [ 1.441650539720496e-09 -2.2066370043240097e-09 -1.27781596391904e-09 ] [ -1.16245075568535e-09 -4.2674663230954946e-10 -9.205219257268877e-10 ] [ -1.0306162933134702e-09 3.282274781117284e-09 -3.000953458887939e-08 ] [ 2.588845049187264e-10 -1.6066114456863746e-09 3.317678558560088e-08 ] [ 4.211692632313502e-09 -1.7855721709648032e-09 -1.8774291222944816e-09 ] [ 2.946095828610655e-09 2.579369936869515e-09 2.935417641868347e-09 ] [ -2.347641204149714e-09 1.4978012226613632e-09 -9.888063568482934e-09 ] [ -1.7410406330956396e-09 1.1049669015783148e-09 8.478495814505647e-09 ] [ -2.137519905991008e-09 -1.75762780743312e-10 5.488376177796961e-10 ] [ -8.014049005002701e-10 -2.5982386107150145e-10 2.5028043194264142e-09 ] [ 1.7869663850602235e-09 -1.137355062185449e-09 -1.4802762943477287e-09 ] [ 6.2681185288603795e-09 -4.893614410229302e-09 -1.565555028907726e-09 ] [ 1.0405651211926912e-08 1.3725412920529364e-09 2.3143593494234974e-09 ] [ 1.7810093321664267e-09 1.7743255319574356e-09 -1.163114521437581e-08 ] [ 2.645119099727933e-09 1.7215640934402086e-09 1.0267015349582073e-08 ] [ -2.3674586869900512e-09 3.614071940783687e-09 -7.583707569009062e-10 ] [ 9.364076671397817e-10 7.71268182567749e-09 4.449658478400415e-09 ] [ 1.450460268087627e-09 9.293159527631348e-10 1.1897047413111302e-09 ] [ 1.5481800643257985e-10 6.191374428941722e-10 -3.0017493561460877e-09 ] [ -1.2001278615354067e-09 1.7792821857692046e-09 -2.81652251810371e-09 ] [ -1.7610498964774867e-09 -3.674302566489421e-09 -6.570965158077237e-09 ] [ -6.194420166697862e-10 -7.398021707364826e-10 6.890334393913757e-09 ] [ -5.092673800345019e-10 5.703625242230536e-09 5.862039013653178e-10 ] [ 4.813906283562164e-10 -1.5373902058730209e-09 6.898605630718637e-10 ] [ 1.2031601410079328e-09 -1.2395736101571648e-10 -1.244450315355556e-09 ] [ -4.7369021503779495e-09 -3.269549012653594e-10 -1.2204810000853761e-08 ] [ -7.109271508710753e-09 -7.777718340374977e-10 1.1076464939113044e-08 ] [ -2.1317853954298407e-09 9.932323857850195e-10 1.0622411769784551e-09 ] [ -9.755329323720811e-09 -1.3954126196631156e-08 1.1968163226778753e-10 ] [ 2.9191065225626305e-10 -1.8856240954922114e-09 1.1368856244355545e-09 ] [ -1.565711080910592e-11 -3.3896536195492728e-09 2.9357963964215046e-11 ] [ -6.227821543799991e-09 -9.791231217875023e-09 3.9181165174599164e-09 ] [ -7.532346593076077e-10 -1.1951548655221056e-10 -2.5869435859736986e-09 ] [ -1.7232287549492198e-09 -2.3867072369123424e-09 -3.9723806374297925e-09 ] [ -1.3044712161416276e-09 -6.286366359265319e-09 5.822079126553805e-09 ] [ -1.4239131627869434e-09 -6.66273318860446e-10 2.495934826947072e-11 ] ] "source-value" [ [ 1.4940313 -0.2056046 -1.0900805 ] [ -3.5908238 1.0404478 -4.7588381 ] [ -2.5518481 2.4067381 4.2254812 ] [ -0.6146281 0.8798609 1.1197284 ] [ 0.2531729 2.7889613 -0.5888197 ] [ -4.1840719 -2.3981877 0.1748446 ] [ 7.0266307 -0.4028627 1.1394183 ] [ 0.751171 -1.1894807 -1.2007438 ] [ 1.3277769 -0.2886244 1.7142832 ] [ -0.8274872 -1.018779 -1.4857496 ] [ -0.5189894 -0.5788215 2.2989324 ] [ 1.9474437 0.7875431 -2.6073571 ] [ 2.731014 6.1498132 0.5365431 ] [ 0.0633472 0.1620672 -0.440962 ] [ -0.1752196 1.3293194 -0.8889244 ] [ 3.7010469 5.8239353 -2.8791006 ] [ -1.5515961 2.7420978 -0.6627752 ] [ 5.4276919 0.2559957 0.1344398 ] [ 5.4128498 -0.8888626 0.5617956 ] [ 1.0654181 -0.2360042 0.4508297 ] [ -0.1418467 -2.6687697 -0.3193221 ] [ 3.3504422 -1.9591764 -3.2128222 ] [ -0.0511374 -0.824619 7.0689359 ] [ -1.1042086 -0.3261716 -2.4668278 ] [ -6.6878545 -1.4668133 0.1664659 ] [ -1.0667612 5.1998037 -1.4986952 ] [ -1.7706977 -1.2265348 2.6535115 ] [ -0.6045727 0.7600585 -1.5225517 ] [ 0.8998075 -1.3772745 -0.79755 ] [ -0.7255447 -0.2663543 -0.5745446 ] [ -0.6432601 2.0486348 -18.7304784 ] [ 0.161583 -1.002768 20.707321 ] [ 2.6287318 -1.1144665 -1.1717991 ] [ 1.8388084 1.6099161 1.8321436 ] [ -1.4652824 0.934854 -6.1716439 ] [ -1.0866721 0.6896661 5.2918609 ] [ -1.334135 -0.1097025 0.3425575 ] [ -0.5001976 -0.1621693 1.5621276 ] [ 1.1153367 -0.7098812 -0.9239158 ] [ 3.9122519 -3.0543539 -0.9771426 ] [ 6.4946967 0.8566729 1.4445095 ] [ 1.1116186 1.1074469 -7.2595899 ] [ 1.6509535 1.0745158 6.408167 ] [ -1.4776515 2.2557263 -0.4733378 ] [ 0.5844597 4.8138774 2.7772584 ] [ 0.9053061 0.5800334 0.7425553 ] [ 0.0966298 0.3864352 -1.8735446 ] [ -0.7490609 1.1105406 -1.7579351 ] [ -1.0991609 -2.2933193 -4.1012739 ] [ -0.3866253 -0.4617482 4.3006085 ] [ -0.3178597 3.5599229 0.3658797 ] [ 0.3004604 -0.9595635 0.4305771 ] [ 0.7509535 -0.0773681 -0.7767248 ] [ -2.9565418 -0.2040692 -7.6176433 ] [ -4.4372583 -0.485447 6.9133857 ] [ -1.3305558 0.6199269 0.6629988 ] [ -6.0887977 -8.7094806 0.0746994 ] [ 0.1821963 -1.176914 0.7095882 ] [ -0.0097724 -2.1156554 0.0183238 ] [ -3.8871005 -6.1112059 2.445496 ] [ -0.4701321 -0.0745957 -1.6146432 ] [ -1.0755548 -1.4896655 -2.479365 ] [ -0.8141869 -3.9236413 3.633856 ] [ -0.8887367 -0.4158551 0.0155784 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ -6.8054199999999995e-12 1.63652e-11 2.55954e-11 ] [ 9.99824e-12 4.76252e-12 2.72693e-10 ] [ -1.18852e-11 1.28026e-11 4.88578e-10 ] [ -1.8182300000000002e-11 2.43541e-11 7.841840000000001e-10 ] [ -1.38184e-10 2.22897e-10 -1.0864600000000001e-11 ] [ -1.3011699999999999e-10 2.3941400000000004e-10 2.2938800000000003e-10 ] [ -1.7062e-10 2.39552e-10 4.81294e-10 ] [ -1.61019e-10 2.58763e-10 7.79003e-10 ] [ -2.70858e-10 4.54239e-10 -1.5184500000000003e-11 ] [ -2.6988400000000004e-10 4.68625e-10 2.76596e-10 ] [ -2.86548e-10 4.77395e-10 4.97841e-10 ] [ -2.99159e-10 4.6637e-10 7.94938e-10 ] [ -4.1901000000000003e-10 6.67321e-10 -3.9925899999999997e-11 ] [ -4.08937e-10 6.83628e-10 2.3230100000000002e-10 ] [ -4.1903e-10 6.93981e-10 5.23022e-10 ] [ -4.25869e-10 7.02167e-10 7.610280000000001e-10 ] [ 2.64946e-10 1.00672e-11 8.99987e-12 ] [ 2.34792e-10 -5.68394e-12 2.50299e-10 ] [ 2.16376e-10 2.5261e-11 4.92835e-10 ] [ 2.29899e-10 1.74675e-11 7.95102e-10 ] [ 1.22435e-10 2.52218e-10 -1.06384e-11 ] [ 9.573e-11 2.48507e-10 2.89269e-10 ] [ 1.19859e-10 2.5471e-10 5.01782e-10 ] [ 1.1026499999999999e-10 2.5116399999999997e-10 7.82102e-10 ] [ 2.6580900000000003e-11 4.85078e-10 8.773760000000001e-13 ] [ -2.0871100000000003e-11 4.43865e-10 2.5349700000000003e-10 ] [ 1.76284e-11 4.84074e-10 4.94991e-10 ] [ -2.5392e-11 4.74744e-10 7.764770000000001e-10 ] [ -1.65563e-10 6.92317e-10 9.57015e-12 ] [ -1.4574700000000001e-10 6.84972e-10 2.45262e-10 ] [ -1.68993e-10 7.06359e-10 5.38303e-10 ] [ -1.59978e-10 7.00696e-10 7.18415e-10 ] [ 5.06785e-10 9.23991e-12 1.78855e-11 ] [ 4.8986e-10 1.1394000000000001e-11 2.76417e-10 ] [ 5.447560000000001e-10 1.54347e-11 5.525159999999999e-10 ] [ 4.812109999999999e-10 3.07407e-11 7.61283e-10 ] [ 4.0923400000000003e-10 2.51394e-10 -2.80987e-12 ] [ 3.66159e-10 2.5099700000000004e-10 2.49044e-10 ] [ 3.7568000000000004e-10 2.35138e-10 5.32247e-10 ] [ 3.52485e-10 2.8470300000000004e-10 7.851600000000001e-10 ] [ 2.41741e-10 4.60396e-10 2.1312100000000002e-11 ] [ 2.23357e-10 4.703509999999999e-10 2.9834200000000004e-10 ] [ 2.68435e-10 4.58157e-10 5.09325e-10 ] [ 2.36938e-10 4.840110000000001e-10 7.83278e-10 ] [ 1.23197e-10 6.85774e-10 -3.54973e-11 ] [ 1.03514e-10 6.993280000000001e-10 2.2988400000000002e-10 ] [ 1.1221000000000002e-10 7.01945e-10 5.15496e-10 ] [ 1.0445700000000001e-10 7.05661e-10 7.65948e-10 ] [ 8.03473e-10 2.4606300000000003e-11 4.2580800000000006e-11 ] [ 7.839730000000001e-10 1.55836e-11 2.6441200000000004e-10 ] [ 7.948240000000001e-10 -2.91046e-12 5.41958e-10 ] [ 7.79487e-10 3.27794e-11 8.006360000000001e-10 ] [ 6.54326e-10 2.36157e-10 4.43569e-11 ] [ 6.58001e-10 2.40647e-10 2.9796700000000003e-10 ] [ 6.74105e-10 2.32551e-10 5.05787e-10 ] [ 6.35624e-10 2.3677899999999997e-10 8.105930000000001e-10 ] [ 5.584469999999999e-10 4.85785e-10 3.31316e-11 ] [ 5.18105e-10 4.71119e-10 2.66831e-10 ] [ 5.113470000000001e-10 4.91069e-10 5.65221e-10 ] [ 5.262590000000001e-10 5.22511e-10 8.025510000000001e-10 ] [ 3.84325e-10 6.898500000000001e-10 2.90269e-11 ] [ 3.8973e-10 7.018220000000001e-10 2.77996e-10 ] [ 3.85324e-10 7.1029e-10 5.03452e-10 ] [ 3.69095e-10 7.15117e-10 7.826260000000001e-10 ] ] "source-value" [ [ -0.0680542 0.163652 0.255954 ] [ 0.0999824 0.0476252 2.72693 ] [ -0.118852 0.128026 4.88578 ] [ -0.181823 0.243541 7.84184 ] [ -1.38184 2.22897 -0.108646 ] [ -1.30117 2.39414 2.29388 ] [ -1.7062 2.39552 4.81294 ] [ -1.61019 2.58763 7.79003 ] [ -2.70858 4.54239 -0.151845 ] [ -2.69884 4.68625 2.76596 ] [ -2.86548 4.77395 4.97841 ] [ -2.99159 4.6637 7.94938 ] [ -4.1901 6.67321 -0.399259 ] [ -4.08937 6.83628 2.32301 ] [ -4.1903 6.93981 5.23022 ] [ -4.25869 7.02167 7.61028 ] [ 2.64946 0.100672 0.0899987 ] [ 2.34792 -0.0568394 2.50299 ] [ 2.16376 0.25261 4.92835 ] [ 2.29899 0.174675 7.95102 ] [ 1.22435 2.52218 -0.106384 ] [ 0.9573 2.48507 2.89269 ] [ 1.19859 2.5471 5.01782 ] [ 1.10265 2.51164 7.82102 ] [ 0.265809 4.85078 0.00877376 ] [ -0.208711 4.43865 2.53497 ] [ 0.176284 4.84074 4.94991 ] [ -0.25392 4.74744 7.76477 ] [ -1.65563 6.92317 0.0957015 ] [ -1.45747 6.84972 2.45262 ] [ -1.68993 7.06359 5.38303 ] [ -1.59978 7.00696 7.18415 ] [ 5.06785 0.0923991 0.178855 ] [ 4.8986 0.11394 2.76417 ] [ 5.44756 0.154347 5.52516 ] [ 4.81211 0.307407 7.61283 ] [ 4.09234 2.51394 -0.0280987 ] [ 3.66159 2.50997 2.49044 ] [ 3.7568 2.35138 5.32247 ] [ 3.52485 2.84703 7.8516 ] [ 2.41741 4.60396 0.213121 ] [ 2.23357 4.70351 2.98342 ] [ 2.68435 4.58157 5.09325 ] [ 2.36938 4.84011 7.83278 ] [ 1.23197 6.85774 -0.354973 ] [ 1.03514 6.99328 2.29884 ] [ 1.1221 7.01945 5.15496 ] [ 1.04457 7.05661 7.65948 ] [ 8.03473 0.246063 0.425808 ] [ 7.83973 0.155836 2.64412 ] [ 7.94824 -0.0291046 5.41958 ] [ 7.79487 0.327794 8.00636 ] [ 6.54326 2.36157 0.443569 ] [ 6.58001 2.40647 2.97967 ] [ 6.74105 2.32551 5.05787 ] [ 6.35624 2.36779 8.10593 ] [ 5.58447 4.85785 0.331316 ] [ 5.18105 4.71119 2.66831 ] [ 5.11347 4.91069 5.65221 ] [ 5.26259 5.22511 8.02551 ] [ 3.84325 6.8985 0.290269 ] [ 3.8973 7.01822 2.77996 ] [ 3.85324 7.1029 5.03452 ] [ 3.69095 7.15117 7.82626 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -3.663352490374564e-17 "source-value" -228.64848 } }