{ "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" [ 10.7824 0 0 ] "si-unit" "m" "si-value" [ 1.07824e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.41408 9.22677 0 ] "si-unit" "m" "si-value" [ -5.414080000000001e-10 9.22677e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.0173756 0.106927 10.4509 ] "si-unit" "m" "si-value" [ -1.73756e-12 1.06927e-11 1.04509e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.022405 -0.0239433 0.16433 ] [ 0.260737 0.140579 2.4466 ] [ 0.147565 0.251436 4.82021 ] [ 0.206283 0.259925 7.58885 ] [ -1.36313 2.25168 -0.353447 ] [ -1.23486 2.38439 2.54685 ] [ -1.46418 2.43005 5.21638 ] [ -1.26736 2.27954 7.45399 ] [ -2.66055 4.76033 0.19569 ] [ -2.95693 4.89047 2.78222 ] [ -2.77415 4.63832 5.09309 ] [ -2.63678 4.64143 7.78966 ] [ -3.95749 6.78637 0.00870698 ] [ -4.02481 6.83839 2.37719 ] [ -4.20455 6.79805 5.0455 ] [ -4.01224 6.89579 7.71526 ] [ 2.58289 -0.00350672 0.0590625 ] [ 2.58727 0.047262 2.33313 ] [ 2.56917 -0.145283 5.15607 ] [ 2.95603 0.183487 7.77408 ] [ 1.3007 2.27961 -0.0341976 ] [ 1.37212 2.34476 2.3577 ] [ 1.26947 2.40224 5.45421 ] [ 1.24688 2.57138 7.84226 ] [ -0.0259455 4.56684 -0.0529383 ] [ 0.00852674 4.5283 2.2772 ] [ 0.0329517 4.67703 5.51476 ] [ 0.083585 4.67736 7.70573 ] [ -1.43327 6.78933 0.31623 ] [ -1.27499 6.9924 2.37892 ] [ -1.24578 6.81888 4.93902 ] [ -1.34125 6.82828 7.8195 ] [ 5.33356 -0.00584066 -0.124625 ] [ 5.19031 0.2899 2.78732 ] [ 5.46026 0.422198 5.42526 ] [ 5.34763 0.146838 7.40277 ] [ 4.08231 2.57294 -0.173128 ] [ 3.9608 2.26866 2.20217 ] [ 4.17287 2.11979 4.93866 ] [ 3.85816 2.2977 7.98184 ] [ 2.36966 4.6883 -0.185466 ] [ 2.5877 4.53437 2.3207 ] [ 2.50877 4.59761 5.30107 ] [ 2.63557 4.60316 7.67272 ] [ 1.35054 7.05944 -0.213264 ] [ 1.52604 7.11907 2.5156 ] [ 1.29568 6.68366 5.46853 ] [ 1.25512 6.89463 7.27073 ] [ 7.73075 0.155819 -0.306346 ] [ 7.71489 -0.0373306 2.82209 ] [ 7.90931 0.155788 5.08832 ] [ 8.08011 0.395472 7.93708 ] [ 6.47511 2.45814 -0.137605 ] [ 6.62493 2.43981 2.11224 ] [ 6.87448 2.09649 5.23574 ] [ 6.57009 2.39906 7.79228 ] [ 5.23681 4.60255 -0.0919086 ] [ 5.13016 4.55956 2.14097 ] [ 5.02538 4.812 5.01824 ] [ 5.22903 4.66206 7.77896 ] [ 3.60579 6.85041 -0.100719 ] [ 4.14774 6.71666 2.86044 ] [ 3.8916 6.91923 5.14267 ] [ 3.72623 6.9091 7.66845 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 2.2405000000000004e-12 -2.39433e-12 1.6433e-11 ] [ 2.60737e-11 1.4057900000000002e-11 2.4466e-10 ] [ 1.47565e-11 2.51436e-11 4.820210000000001e-10 ] [ 2.0628300000000002e-11 2.5992500000000004e-11 7.58885e-10 ] [ -1.36313e-10 2.25168e-10 -3.53447e-11 ] [ -1.2348600000000002e-10 2.38439e-10 2.5468500000000004e-10 ] [ -1.46418e-10 2.4300500000000003e-10 5.216380000000001e-10 ] [ -1.26736e-10 2.27954e-10 7.45399e-10 ] [ -2.66055e-10 4.76033e-10 1.9569e-11 ] [ -2.95693e-10 4.89047e-10 2.78222e-10 ] [ -2.77415e-10 4.6383200000000006e-10 5.093090000000001e-10 ] [ -2.63678e-10 4.64143e-10 7.78966e-10 ] [ -3.95749e-10 6.78637e-10 8.70698e-13 ] [ -4.0248100000000005e-10 6.838390000000001e-10 2.37719e-10 ] [ -4.20455e-10 6.79805e-10 5.0455e-10 ] [ -4.01224e-10 6.89579e-10 7.71526e-10 ] [ 2.58289e-10 -3.50672e-13 5.90625e-12 ] [ 2.58727e-10 4.7262e-12 2.33313e-10 ] [ 2.56917e-10 -1.45283e-11 5.15607e-10 ] [ 2.95603e-10 1.8348700000000002e-11 7.77408e-10 ] [ 1.3007e-10 2.27961e-10 -3.4197600000000004e-12 ] [ 1.37212e-10 2.34476e-10 2.3577e-10 ] [ 1.26947e-10 2.40224e-10 5.45421e-10 ] [ 1.24688e-10 2.57138e-10 7.84226e-10 ] [ -2.59455e-12 4.56684e-10 -5.29383e-12 ] [ 8.52674e-13 4.5283e-10 2.2772000000000002e-10 ] [ 3.29517e-12 4.677030000000001e-10 5.51476e-10 ] [ 8.3585e-12 4.67736e-10 7.70573e-10 ] [ -1.43327e-10 6.78933e-10 3.1623e-11 ] [ -1.2749900000000002e-10 6.992400000000001e-10 2.37892e-10 ] [ -1.24578e-10 6.81888e-10 4.93902e-10 ] [ -1.3412500000000002e-10 6.828280000000001e-10 7.8195e-10 ] [ 5.333560000000001e-10 -5.840660000000001e-13 -1.24625e-11 ] [ 5.19031e-10 2.899e-11 2.78732e-10 ] [ 5.46026e-10 4.2219800000000005e-11 5.42526e-10 ] [ 5.347629999999999e-10 1.46838e-11 7.40277e-10 ] [ 4.08231e-10 2.5729400000000003e-10 -1.73128e-11 ] [ 3.9608e-10 2.2686600000000003e-10 2.2021700000000002e-10 ] [ 4.17287e-10 2.1197900000000002e-10 4.938659999999999e-10 ] [ 3.85816e-10 2.2977e-10 7.981840000000001e-10 ] [ 2.3696600000000003e-10 4.6883e-10 -1.85466e-11 ] [ 2.5877e-10 4.53437e-10 2.3207e-10 ] [ 2.5087700000000004e-10 4.597610000000001e-10 5.30107e-10 ] [ 2.63557e-10 4.60316e-10 7.67272e-10 ] [ 1.3505400000000002e-10 7.059440000000001e-10 -2.1326400000000002e-11 ] [ 1.52604e-10 7.119070000000001e-10 2.5156e-10 ] [ 1.29568e-10 6.68366e-10 5.468530000000001e-10 ] [ 1.25512e-10 6.89463e-10 7.270730000000001e-10 ] [ 7.730749999999999e-10 1.55819e-11 -3.06346e-11 ] [ 7.71489e-10 -3.73306e-12 2.8220900000000004e-10 ] [ 7.90931e-10 1.55788e-11 5.088320000000001e-10 ] [ 8.08011e-10 3.95472e-11 7.93708e-10 ] [ 6.47511e-10 2.4581400000000004e-10 -1.37605e-11 ] [ 6.62493e-10 2.4398100000000003e-10 2.11224e-10 ] [ 6.87448e-10 2.0964900000000004e-10 5.23574e-10 ] [ 6.570090000000001e-10 2.39906e-10 7.79228e-10 ] [ 5.23681e-10 4.6025500000000003e-10 -9.19086e-12 ] [ 5.13016e-10 4.5595600000000006e-10 2.14097e-10 ] [ 5.02538e-10 4.812000000000001e-10 5.01824e-10 ] [ 5.22903e-10 4.662060000000001e-10 7.77896e-10 ] [ 3.60579e-10 6.850410000000001e-10 -1.00719e-11 ] [ 4.14774e-10 6.71666e-10 2.86044e-10 ] [ 3.8916000000000003e-10 6.919230000000001e-10 5.14267e-10 ] [ 3.7262300000000003e-10 6.909099999999999e-10 7.668450000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -0.35049880000000005 1.5549073000000004 1.7527262000000003 ] [ 1.3984926000000002 0.22066440000000007 -0.6421335000000001 ] [ 0.05485730000000001 0.37283940000000004 -0.5707073000000001 ] [ 0.5743667000000001 0.12020290000000003 -0.16639090000000004 ] [ 0.7131354000000001 0.2783762000000001 -0.20017640000000006 ] [ 0.4942695000000001 -0.004165200000000001 -0.5247092000000001 ] [ -0.3309113000000001 -0.012361700000000003 1.8716513000000004 ] [ -0.0022844000000000002 -0.24289430000000006 -2.0083015000000004 ] [ 0.16192320000000002 0.35840180000000005 -0.19232530000000006 ] [ 0.18282330000000002 1.8748461000000005 0.3906352000000001 ] [ -0.18199400000000002 -0.4974423000000001 -0.5209046000000002 ] [ -0.4827315000000001 0.7941151000000002 0.36496370000000006 ] [ 1.7701978000000005 -1.1073203000000003 0.3810456000000001 ] [ 0.7070019000000001 -0.6236841000000001 -0.5445969000000002 ] [ -0.04835580000000001 0.3383380000000001 0.5287655000000001 ] [ 0.6371273000000001 -0.3644973000000001 0.28620520000000005 ] [ 0.06864640000000001 -0.34298780000000006 1.5108957000000005 ] [ -0.7113471000000001 0.6042680000000001 -1.5455297000000003 ] [ -0.07600890000000002 0.3071553000000001 0.4480495000000001 ] [ 1.2446259000000002 1.3884702000000002 -0.35227580000000003 ] [ -0.16391830000000002 0.5233576000000001 0.9757523000000002 ] [ 0.6329100000000001 -0.10418020000000003 -1.2680644000000003 ] [ 0.025035900000000007 -0.32381590000000005 0.6393685000000001 ] [ -0.18160200000000004 1.2951247000000001 -0.6107499000000001 ] [ 0.053685400000000015 -0.04335320000000001 1.1786971000000002 ] [ 0.29740960000000005 -0.6386402000000001 -1.0958151000000003 ] [ 1.4483209000000001 0.4577930000000001 2.4208618000000004 ] [ 1.0273529000000001 -0.3864181000000001 -2.5241496000000003 ] [ -0.3572234000000001 -0.3985854000000001 4.0916158000000005 ] [ -0.8900508000000003 -0.5377755000000001 -4.486856700000001 ] [ -0.008306500000000001 0.34197980000000006 -0.5404597000000001 ] [ -0.7225633000000001 -1.0029438000000002 0.35749890000000006 ] [ 0.23678560000000007 0.3633254000000001 0.11259340000000002 ] [ -0.08884770000000002 0.9409915000000002 0.44509690000000013 ] [ -0.33310470000000003 3.754098200000001 4.598236900000001 ] [ -0.6448609000000001 2.5663122000000005 -6.1591523000000015 ] [ 1.2316021000000001 0.41688370000000013 0.4810808000000001 ] [ 0.11934630000000003 0.23586340000000006 -1.0760163000000003 ] [ 1.4983297000000002 -3.327754200000001 1.2390618000000002 ] [ -0.26720600000000005 -0.8888609000000002 0.7356013000000001 ] [ -0.5118949000000002 0.12424700000000002 1.0343880000000003 ] [ 0.4420153000000001 -0.7520219000000002 -0.8894733000000002 ] [ -1.0371848000000001 1.1536649000000003 0.5173092000000001 ] [ -0.8226800000000002 -0.27654850000000003 -1.0017166000000002 ] [ 1.8164155000000004 -0.2702937000000001 -0.3772974000000001 ] [ 1.0455115000000001 2.1593851000000006 0.5355054000000001 ] [ -0.4169816000000001 -0.6423791000000001 11.194111300000001 ] [ 0.9924236000000002 -2.6739094000000003 -10.608395000000002 ] [ -0.5740965000000001 -0.07016420000000001 -1.9259103000000004 ] [ -1.4388403000000003 -1.6286852000000005 1.5980596000000005 ] [ -1.3601049000000003 2.4167675000000006 -1.9905375000000005 ] [ -0.9022291000000002 0.4985526000000001 2.7427031000000004 ] [ -1.0554640000000002 0.4952783000000001 1.2104438000000002 ] [ -1.1120349000000003 -0.5392518000000001 -2.0158117000000004 ] [ -0.32431100000000007 -4.473199300000001 0.12424290000000003 ] [ 0.26891780000000004 -0.5384748000000001 0.32732710000000004 ] [ 0.36727370000000004 -1.3032471000000003 1.9771768000000005 ] [ -0.9381392000000002 -0.7495783000000001 -1.9318478000000003 ] [ -0.4882784000000001 0.9780163000000002 -0.15173860000000003 ] [ -0.17169250000000003 -0.010295600000000002 -0.09148050000000002 ] [ -2.5848666000000002 -0.29248230000000003 0.8191550000000002 ] [ 0.15011970000000002 -0.34787000000000007 1.0954904000000003 ] [ 0.5394546000000001 -0.7849615000000002 -1.1515831000000003 ] [ -0.6197633000000001 -0.7331824000000001 -0.8212087000000002 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -5.615609876050393e-10 2.4912361440960288e-09 2.808176963439611e-09 ] [ 2.240632166541909e-09 3.535433456356297e-10 -1.0288112896086392e-09 ] [ 8.789108426432821e-11 5.973545749145797e-10 -9.143739009132284e-10 ] [ 9.20236906087688e-10 1.9258627771903866e-10 -2.6658761209023067e-10 ] [ 1.1425688747582438e-09 4.460078431017109e-10 -3.207179507582377e-10 ] [ 7.919070437988631e-10 -6.673386115936801e-12 -8.406768198848329e-10 ] [ -5.301783527865643e-10 -1.9805626896517805e-11 2.998715979855725e-09 ] [ -3.6600123027096005e-12 -3.891595719917863e-10 -3.2176537373271516e-09 ] [ 2.5942956754250885e-10 5.742229895435413e-10 -3.081391017870403e-10 ] [ 2.929152194107722e-10 3.003834613766028e-09 6.25866589857917e-10 ] [ -2.91586534328196e-10 -7.969904298232184e-10 -8.345811786631167e-10 ] [ -7.734211297957711e-10 1.2723126579265738e-09 5.847363123981859e-10 ] [ 2.836169552718206e-09 -1.7741227110138707e-09 6.105023568085105e-10 ] [ 1.1327419243736048e-09 -9.992520920173194e-10 -8.725404281288349e-10 ] [ -7.747453287837722e-11 5.420772379942921e-10 8.471757289653272e-10 ] [ 1.0207904729435083e-09 -5.839890572160883e-10 4.585512839692969e-10 ] [ 1.0998365808821762e-10 -5.495270389070653e-10 2.4207217869510745e-09 ] [ -1.1397037022836617e-09 9.681440702739122e-10 -2.4762115724930304e-09 ] [ -1.2177968355604262e-10 4.921170446692603e-10 7.178544397753831e-10 ] [ 1.994110535051221e-09 2.224574511445307e-09 -5.644080554836572e-10 ] [ -2.6262607014500225e-10 8.385113179463186e-10 1.5633275356317587e-09 ] [ 1.01403361342494e-09 -1.6691508216544685e-10 -2.03166315208723e-09 ] [ 4.011193399116061e-11 -5.188102686976807e-10 1.0243812712156292e-09 ] [ -2.9095848108766806e-10 2.07501853245626e-09 -9.785292189978367e-10 ] [ 8.601349346694363e-11 -6.945948404912881e-11 1.8884809521835616e-09 ] [ 4.765027118472865e-10 -1.023214405973087e-09 -1.7556893484043737e-09 ] [ 2.320465904513851e-09 7.334652478087621e-10 3.878648210103182e-09 ] [ 1.6460008112521389e-09 -6.191100507746756e-10 -4.044133509840447e-09 ] [ -5.723349845980357e-10 -6.386042145335438e-10 6.555491230065218e-09 ] [ -1.4260185948330076e-09 -8.616113404376671e-10 -7.188736964846349e-09 ] [ -1.3308480210321003e-11 5.479120448599933e-10 -8.659119029586499e-10 ] [ -1.1576740358459325e-09 -1.6068931215751695e-09 5.727763842607027e-10 ] [ 3.793723555876705e-10 5.821114664187038e-10 1.8039451462261563e-10 ] [ -1.4234970892464182e-10 1.5076345940926114e-09 7.131238530458348e-10 ] [ -5.336925670155798e-10 6.014728417781461e-09 7.3671877187765956e-09 ] [ -1.0331810661602108e-09 4.111685442389136e-09 -9.868049900307361e-09 ] [ 1.9732441070053316e-09 6.67921323235466e-10 7.707764168260273e-10 ] [ 1.9121385321435424e-10 3.778948282957957e-10 -1.7239681736631347e-09 ] [ 2.40058883536823e-09 -5.3316500229353645e-09 1.9851958640419816e-09 ] [ -4.281112096646041e-10 -1.424112164856211e-09 1.1785632148000244e-09 ] [ -8.201460478437669e-10 1.9906564024459804e-10 1.6572722840899925e-09 ] [ 7.081865855305004e-10 -1.204871916436285e-09 -1.4250933378268725e-09 ] [ -1.6617532516999635e-09 1.8483749462459471e-09 8.28820712793233e-10 ] [ -1.3180786732591203e-09 -4.4307954486774904e-10 -1.6049269304099246e-09 ] [ 2.9102184717354277e-09 -4.330582504574059e-10 -6.044970783489518e-10 ] [ 1.6750940958782913e-09 3.4597163510277543e-09 8.579742392608238e-10 ] [ -6.680781763279346e-10 -1.0292047841899495e-09 1.7934943563255367e-08 ] [ 1.5900379029501628e-09 -4.28407516211296e-09 -1.6996522593242434e-08 ] [ -9.198039979611812e-10 -1.1241544178330281e-10 -3.0856484818399308e-09 ] [ -2.3052763087175508e-09 -2.6094413715816175e-09 2.560373750859387e-09 ] [ -2.1791282905689073e-09 3.872088418310596e-09 -3.189192671600776e-09 ] [ -1.4455303825348498e-09 7.987693265399486e-10 4.394294820819366e-09 ] [ -1.6910397588281762e-09 7.935233195872424e-10 1.9393447731301693e-09 ] [ -1.781676332972527e-09 -8.639766338024413e-10 -3.2296864042838186e-09 ] [ -5.196035063491741e-10 -7.166855397685158e-09 1.9905907132039866e-10 ] [ 4.3085381562668527e-10 -8.627317425578235e-10 5.244358312949815e-10 ] [ 5.884373404227258e-10 -2.088032051948262e-09 3.167786470246892e-09 ] [ -1.5030647056794531e-09 -1.2009568376134424e-09 -3.0951614056043057e-09 ] [ -7.823082433669058e-10 1.5669548635311346e-09 -2.4311203939587245e-10 ] [ -2.7508171173304504e-10 -1.6495369753010403e-11 -1.4656791956663703e-10 ] [ -4.141412868527025e-09 -4.686083069185782e-10 1.3124310006242702e-09 ] [ 2.4051827564308984e-10 -5.573491856695801e-10 1.7551691216513142e-09 ] [ 8.643015552238166e-10 -1.2576469738895913e-09 -1.845039534929286e-09 ] [ -9.929702778707324e-10 -1.1746877097400419e-09 -1.3157213907775161e-09 ] ] } "unrelaxed-potential-energy" { "source-value" 33.200607187500054 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" 5.319323707042504e-18 } }