{ "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" [ 10.7282491 0 0 ] "si-unit" "m" "si-value" [ 1.07282491e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ 0 10.7282491 0 ] "si-unit" "m" "si-value" [ 0.0 1.07282491e-09 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0 0 10.7282491 ] "si-unit" "m" "si-value" [ 0.0 0.0 1.07282491e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 1.7930703234 0.1686733 2.7041611 ] [ 0.062015617674 1.7293121 2.9120831 ] [ 3.15149935509 0.6655922999999999 0.8093229 ] [ 5.13946942883 0.5091319999999999 2.1670881 ] [ 2.32664575767 3.7923191 0.5969833999999999 ] [ 0.6404102576059999 3.8783621 2.2391271 ] [ 0.01575878028579999 2.3990981 5.1570031 ] [ 4.278318201449999 2.3807931 4.6840861 ] [ 3.14089120805 0.291218 4.6316431 ] [ 1.52489402377 4.2990261 5.283188099999999 ] [ 3.14127408037 4.108993099999999 3.6174841 ] [ 1.56479039378 0.9690621 6.2244461 ] [ 2.89815503249 2.8573111 6.5237371 ] [ 1.73178674878 1.8435741 10.0309791 ] [ 1.43159493088 0.0451285 8.4327551 ] [ 3.56994232879 2.4042611 8.7519061 ] [ 4.675644719229999 0.5071397 9.6515451 ] [ 1.1315686639 5.1535401 8.4762291 ] [ 4.32990539058 4.2239551 10.0187591 ] [ 2.20926679804 6.153385099999999 0.6869067 ] [ 1.3329744799 7.0460691 2.7164791 ] [ 0.889317485566 9.0299461 1.5638571 ] [ 2.86421886218 9.0634421 0.3238159 ] [ 5.166948115129999 8.8919611 2.5390521 ] [ 2.93336883908 7.5713621 4.3796211 ] [ 4.58425705063 5.934913099999999 3.8628351 ] [ 4.61659882653 9.1899661 4.8228041 ] [ 2.46877540134 6.2472961 6.1941731 ] [ 0.5300892222339999 7.016248099999999 7.187582099999999 ] [ 5.032328283729999 6.8528961 7.9556741 ] [ 4.887359152189999 10.5635191 7.386767099999999 ] [ 0.133507976637 5.992190099999999 10.3836791 ] [ 3.15530684418 6.090483099999999 9.2677291 ] [ 3.33103829909 9.439409099999999 8.7647621 ] [ 6.87608018082 2.0902991 1.7470171 ] [ 8.63807661257 0.781724 2.4974131 ] [ 7.33750333467 4.8701731 0.1330419 ] [ 5.98609535782 5.1211151 2.1011711 ] [ 9.56385019917 4.4022421 0.8088065999999999 ] [ 7.58230599971 3.8002981 3.2453311 ] [ 7.526610747109999 2.1589581 6.8593011 ] [ 9.13614385221 0.8396597 5.7748291 ] [ 6.34738440426 3.4416441 5.201548099999999 ] [ 7.07782366106 2.6062631 10.1920791 ] [ 8.34256940659 0.6201247999999999 9.8058321 ] [ 5.733131569939999 4.6322841 8.0796151 ] [ 9.09740070196 3.6287021 7.773206099999999 ] [ 9.439431567469999 2.7173551 9.8726631 ] [ 5.896285733739999 9.8201951 0.4494065 ] [ 8.18413888976 9.8482831 0.9437261 ] [ 7.912240069929999 6.185701099999999 2.9555161 ] [ 10.0438628693 6.499791099999999 3.8846661 ] [ 7.498521205059999 8.548143099999999 2.8788021 ] [ 7.64737414622 10.4637791 4.338051099999999 ] [ 9.20041417757 8.6378071 4.5572301 ] [ 5.89980947836 5.7317201 5.9121551 ] [ 7.792768061609999 7.346323099999999 5.968139099999999 ] [ 9.5831005791 5.848642099999999 6.0619951 ] [ 7.20395577125 10.6992291 7.8345311 ] [ 8.1756102327 8.5326311 7.963113099999999 ] [ 6.78838525403 7.342866099999999 9.4495741 ] [ 7.82443182932 5.4151871 8.6557771 ] [ 10.5076203041 8.9841521 8.3265201 ] [ 10.314749043 8.2418701 10.5086491 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 1.7930703234000002e-10 1.686733e-11 2.7041610999999997e-10 ] [ 6.2015617674e-12 1.7293121e-10 2.9120831e-10 ] [ 3.15149935509e-10 6.655923e-11 8.093229e-11 ] [ 5.13946942883e-10 5.0913199999999994e-11 2.1670881e-10 ] [ 2.3266457576700003e-10 3.7923191e-10 5.969834e-11 ] [ 6.404102576059999e-11 3.8783621e-10 2.2391271000000003e-10 ] [ 1.5758780285799991e-12 2.3990981e-10 5.1570031e-10 ] [ 4.2783182014499995e-10 2.3807931e-10 4.684086100000001e-10 ] [ 3.1408912080500003e-10 2.91218e-11 4.6316431e-10 ] [ 1.52489402377e-10 4.2990261e-10 5.2831881e-10 ] [ 3.1412740803700003e-10 4.108993099999999e-10 3.6174841e-10 ] [ 1.5647903937800001e-10 9.690621e-11 6.2244461e-10 ] [ 2.89815503249e-10 2.8573111e-10 6.5237371e-10 ] [ 1.7317867487800002e-10 1.8435741000000001e-10 1.00309791e-09 ] [ 1.43159493088e-10 4.5128500000000005e-12 8.4327551e-10 ] [ 3.56994232879e-10 2.4042611e-10 8.7519061e-10 ] [ 4.67564471923e-10 5.0713969999999996e-11 9.6515451e-10 ] [ 1.1315686639000001e-10 5.1535401e-10 8.4762291e-10 ] [ 4.32990539058e-10 4.2239551000000007e-10 1.00187591e-09 ] [ 2.20926679804e-10 6.153385099999998e-10 6.869067e-11 ] [ 1.3329744799e-10 7.046069100000001e-10 2.7164791e-10 ] [ 8.89317485566e-11 9.029946100000001e-10 1.5638571e-10 ] [ 2.8642188621800003e-10 9.0634421e-10 3.238159e-11 ] [ 5.166948115129999e-10 8.8919611e-10 2.5390521e-10 ] [ 2.93336883908e-10 7.5713621e-10 4.3796211e-10 ] [ 4.5842570506299997e-10 5.934913099999999e-10 3.8628351e-10 ] [ 4.61659882653e-10 9.1899661e-10 4.8228041e-10 ] [ 2.46877540134e-10 6.2472961e-10 6.1941731e-10 ] [ 5.3008922223399994e-11 7.016248099999999e-10 7.1875821e-10 ] [ 5.03232828373e-10 6.8528961e-10 7.955674100000001e-10 ] [ 4.887359152189999e-10 1.05635191e-09 7.3867671e-10 ] [ 1.33507976637e-11 5.9921901e-10 1.03836791e-09 ] [ 3.15530684418e-10 6.0904831e-10 9.2677291e-10 ] [ 3.33103829909e-10 9.439409099999999e-10 8.7647621e-10 ] [ 6.87608018082e-10 2.0902991000000001e-10 1.7470171000000002e-10 ] [ 8.638076612570001e-10 7.81724e-11 2.4974131e-10 ] [ 7.33750333467e-10 4.8701731e-10 1.3304189999999999e-11 ] [ 5.986095357820001e-10 5.1211151e-10 2.1011711000000002e-10 ] [ 9.56385019917e-10 4.4022421e-10 8.088066e-11 ] [ 7.58230599971e-10 3.8002981e-10 3.2453311e-10 ] [ 7.526610747109998e-10 2.1589581e-10 6.8593011e-10 ] [ 9.136143852209999e-10 8.396597000000001e-11 5.7748291e-10 ] [ 6.34738440426e-10 3.4416441000000003e-10 5.201548099999999e-10 ] [ 7.07782366106e-10 2.6062631e-10 1.01920791e-09 ] [ 8.34256940659e-10 6.201248e-11 9.8058321e-10 ] [ 5.73313156994e-10 4.6322840999999996e-10 8.0796151e-10 ] [ 9.09740070196e-10 3.6287021e-10 7.773206099999999e-10 ] [ 9.43943156747e-10 2.7173551e-10 9.872663100000002e-10 ] [ 5.896285733739999e-10 9.8201951e-10 4.494065e-11 ] [ 8.184138889760001e-10 9.8482831e-10 9.437261e-11 ] [ 7.912240069929999e-10 6.185701099999999e-10 2.9555161e-10 ] [ 1.0043862869300001e-09 6.499791099999999e-10 3.8846661e-10 ] [ 7.49852120506e-10 8.548143099999999e-10 2.8788021000000005e-10 ] [ 7.64737414622e-10 1.04637791e-09 4.3380510999999985e-10 ] [ 9.200414177570001e-10 8.6378071e-10 4.5572301e-10 ] [ 5.89980947836e-10 5.731720100000001e-10 5.9121551e-10 ] [ 7.792768061609999e-10 7.346323099999999e-10 5.9681391e-10 ] [ 9.5831005791e-10 5.848642099999999e-10 6.0619951e-10 ] [ 7.203955771250001e-10 1.06992291e-09 7.834531100000001e-10 ] [ 8.175610232700001e-10 8.5326311e-10 7.9631131e-10 ] [ 6.78838525403e-10 7.342866099999999e-10 9.4495741e-10 ] [ 7.82443182932e-10 5.4151871e-10 8.655777100000001e-10 ] [ 1.05076203041e-09 8.984152099999999e-10 8.3265201e-10 ] [ 1.0314749043e-09 8.2418701e-10 1.05086491e-09 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -0.7727783 1.2020079 0.2970973 ] [ 0.3448194 -0.3003491 0.6537262 ] [ -0.8783061 1.3166889 2.5852469 ] [ -1.3053624 2.6923589 1.7285037 ] [ 0.6338818 -1.4748872 3.5025575 ] [ 0.1141656 0.3468036 1.6674509 ] [ -0.1390329 -0.1859729 -0.5227699 ] [ 2.6412848 -0.3350036 -1.1405644 ] [ 0.4203867 -0.675682 -1.2218521 ] [ -1.6855062 1.4792645 0.1570797 ] [ -0.3818649 -0.0582173 -3.2519792 ] [ -0.8894436 -0.6783428 1.6994277 ] [ 0.0232454 0.0989691 2.6646988 ] [ -3.4508594 -0.6258165 0.5281737 ] [ -1.821666 -1.0301515 -1.0085332 ] [ 1.5836143 1.0425339 -1.6887311 ] [ 3.7519157 1.5259361 -1.1518079 ] [ -1.6360511 -0.0071154 -1.4070575 ] [ 2.6447409 -1.3636767 -0.0268262 ] [ 0.4550989 2.6989538 1.4038764 ] [ -0.3445449 0.5999862 0.3080881 ] [ -0.1303013 -1.0834499 0.496387 ] [ 0.8933769 -3.0284593 0.3937371 ] [ -0.7121276 -2.3213965 0.9659339 ] [ 1.1031216 -0.8511116 -0.6617769 ] [ 0.1056578 0.4517139 0.0361375 ] [ -0.0493216 2.2895944 0.2092932 ] [ 0.4518714 0.9610675 1.1352328 ] [ -0.509063 0.3019448 0.6507882 ] [ -4.3097759 2.8059815 -0.4865092 ] [ 1.184812 -0.7528786 -2.4937253 ] [ -2.2169689 0.5871339 0.6572138 ] [ 1.3533309 2.4921456 -1.8577051 ] [ -0.7044025 -2.3404245 -1.0348522 ] [ -0.3250342 0.0545744 0.8202437 ] [ 0.0864963 1.8807656 -0.4432193 ] [ -1.0722112 1.5736348 -0.3101931 ] [ -1.4521704 0.8238035 -1.0698127 ] [ 0.6861778 1.2879066 0.2331125 ] [ -0.6800122 -1.9650513 0.5692267 ] [ -0.5089302 1.3960092 0.0028728 ] [ -0.7077345 -0.6115548 0.2452643 ] [ 0.4138718 -0.5120963 1.1776154 ] [ -4.2799246 -1.3798524 0.672194 ] [ 0.1713505 -1.4635107 -0.3385761 ] [ 0.8485417 -4.6168996 -1.6152311 ] [ 2.2856045 2.1725817 -1.071498 ] [ 3.8924537 -1.7702553 0.0041133 ] [ 1.434648 -2.3860009 -2.9689178 ] [ 2.2450718 -1.3387094 -1.756112 ] [ 1.1944607 0.0347253 -1.3259644 ] [ 2.3738616 -1.6785806 -2.0195443 ] [ -0.9663031 -1.5795263 -1.1652388 ] [ -1.0062797 1.0003285 0.256786 ] [ -0.3773531 2.5533995 0.6660409 ] [ -0.2489074 0.4553631 -2.332202 ] [ -1.0613169 -1.0014709 1.9774188 ] [ 0.3808999 -2.5331892 2.9990164 ] [ -0.1662291 0.2456287 -0.0767227 ] [ -0.4101644 0.4573431 0.1351628 ] [ 0.6306953 3.0604533 1.8217552 ] [ 2.3665879 -0.4495252 -0.1006015 ] [ 0.1454887 -0.6453094 0.3082212 ] [ -1.6615867 1.154866 0.9188294 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -1.2381273253215687e-09 1.925828955396904e-09 4.760023481628039e-10 ] [ 5.524615810782836e-10 -4.812123060983213e-10 1.0473848340444251e-09 ] [ -1.4072014993260268e-09 2.109568172446869e-09 4.142022142175676e-09 ] [ -2.091421118951378e-09 4.313634484382805e-09 2.769368217106297e-09 ] [ 1.0155906003106216e-09 -2.3630297901571738e-09 5.611715739507696e-09 ] [ 1.8291345521960449e-10 5.556406199292748e-10 2.6715508483119186e-09 ] [ -2.2275526190202431e-10 -2.9796143248237634e-10 -8.375697118379539e-10 ] [ 4.231804755434405e-09 -5.367349358038349e-10 -1.8273856161967794e-09 ] [ 6.735337424352634e-10 -1.0825619034953857e-09 -1.957622868695384e-09 ] [ -2.700478627853449e-09 2.3700429978794017e-09 2.5166942294227774e-10 ] [ -6.118150150841299e-10 -9.327439698609984e-11 -5.210245045567888e-09 ] [ -1.425045741440187e-09 -1.0868249750480103e-09 2.7227833296799164e-09 ] [ 3.724323642114432e-11 1.5856597820161728e-10 4.269318118833815e-09 ] [ -5.528886252347916e-09 -1.0026685652108832e-09 8.46227553861433e-10 ] [ -2.918630676106253e-09 -1.6504846491820515e-09 -1.6158483143406107e-09 ] [ 2.5372298078245577e-09 1.6703234409714451e-09 -2.705645487237867e-09 ] [ 6.011231617752467e-09 2.444819144254731e-09 -1.8453996890327445e-09 ] [ -2.621242822854123e-09 -1.1400127527640321e-11 -2.254354630621296e-09 ] [ 4.237342038053551e-09 -2.1848509270696955e-09 -4.298031046490496e-11 ] [ 7.291488177317971e-10 4.324200678979319e-09 2.249257946572869e-09 ] [ -5.52021783595874e-10 9.61283862442633e-10 4.936115509666925e-10 ] [ -2.0876569651984705e-10 -1.735878099588098e-09 7.952996462690496e-10 ] [ 1.4313475827427795e-09 -4.852126687504334e-09 6.308363763615918e-10 ] [ -1.1409541917464142e-09 -3.7192871999069474e-09 1.5475967118181653e-09 ] [ 1.7673956374194892e-09 -1.3636311072116812e-09 -1.0602834773654996e-09 ] [ 1.6928245696516223e-10 7.237254498703891e-10 5.789865763416001e-11 ] [ -7.902191442044928e-11 3.6683346187946037e-09 3.353246719324186e-10 ] [ 7.239777926881651e-10 1.539799879510704e-09 1.8188434513253224e-09 ] [ -8.156088371143105e-10 4.837688993321319e-10 1.0426776391325146e-09 ] [ -6.905022187867279e-09 4.495677957697315e-09 -7.794736660441113e-10 ] [ 1.8982780864432898e-09 -1.2062444912206348e-09 -3.9953883743574665e-09 ] [ -3.551975740620693e-09 9.406922078591252e-10 1.052972585227127e-09 ] [ 2.1682751281862228e-09 3.992857415949589e-09 -2.976371679560926e-09 ] [ -1.128577217133072e-09 -3.74977341664753e-09 -1.6580160008234459e-09 ] [ -5.207621962004314e-10 8.743782777418752e-11 1.314175279498489e-09 ] [ 1.3858234964570303e-10 3.0133186735248844e-09 -7.101156003473415e-10 ] [ -1.717871717199913e-09 2.521240886237284e-09 -4.969841327534765e-10 ] [ -2.3266334642977843e-09 1.3198787078332128e-09 -1.7140288965749242e-09 ] [ 1.0993780288719782e-09 2.063453844294017e-09 3.7348739751624e-10 ] [ -1.0894996486987737e-09 -3.1483592515326472e-09 9.120017106751353e-10 ] [ -8.153960680590682e-10 2.2366533026617112e-09 4.60273299623424e-12 ] [ -1.1339156696335777e-09 -9.7981880289802e-10 3.9295672737687743e-10 ] [ 6.630957219684135e-10 -8.20468719458183e-10 1.8867478621740407e-09 ] [ -6.857195132906792e-09 -2.2107672554347703e-09 1.0769735114420351e-09 ] [ 2.745337650623904e-10 -2.3448026278306427e-09 -5.424587117816429e-10 ] [ 1.3595136735138872e-09 -7.397088599700872e-09 -2.5878855056090667e-09 ] [ 3.6619420942952733e-09 3.480859606517919e-09 -1.7167290448339585e-09 ] [ 6.236398315686457e-09 -2.8362616545072906e-09 6.5902330943366405e-12 ] [ 2.298559484677478e-09 -3.822794859187759e-09 -4.75673068823697e-09 ] [ 3.5970015499773733e-09 -2.1448489027251955e-09 -2.8136015899063294e-09 ] [ 1.9137370080044025e-09 5.5636063810266246e-11 -2.1244291616930996e-09 ] [ 3.803345556534882e-09 -2.689382593448437e-09 -3.235666662129902e-09 ] [ -1.5481882354265645e-09 -2.530680109798727e-09 -1.866918363009047e-09 ] [ -1.612237809325638e-09 1.6027029358199329e-09 4.1141652574874884e-10 ] [ -6.045863146064045e-10 4.090996982462409e-09 1.0671151584765909e-09 ] [ -3.9879361702411396e-10 7.295721127950126e-10 -3.736599519383002e-09 ] [ -1.7004171244399316e-09 -1.6045332623915347e-09 3.168174170890391e-09 ] [ 6.10268914645058e-10 -4.0586165123030554e-09 4.804953961475781e-09 ] [ -2.6632837771662527e-10 3.93540560537497e-10 -1.2292331622465217e-10 ] [ -6.571558123644595e-10 7.327444225041965e-10 2.1655467816186626e-10 ] [ 1.0104852645084421e-09 4.903386726310208e-09 2.918773590260828e-09 ] [ 3.791691804448168e-09 -7.202187659004442e-10 -1.611813713174112e-10 ] [ 2.3309859373058495e-10 -1.0338996338624755e-09 4.938248006749209e-10 ] [ -2.6621553641722236e-09 1.8502993053568129e-09 1.4721269831836916e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -239.43381 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.836152526110693e-17 } }