[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 1 "disclaimer" "The forces and stresses failed to converge to the requested tolerance" "prototype-label" { "source-value" "A_mC164_15_e20f" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 25.276818876747633 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.527681887674763e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" ] } "parameter-values" { "source-value" [ 0.5941682766233592 0.39290920895455456 85.74131213345233 0.49819204279618123 0.552376277711041 0.10799899713222913 0.860483710466218 0.4601840070162315 0.7535193475796759 0.8198051089986478 0.22850825069820546 0.8717561265214735 0.8533468771403332 0.7439571760236268 0.22992203027952282 0.7509197000358871 0.32483575251228647 0.7746028263738705 0.6325287902525054 0.39301912731719635 0.3177014184383365 0.20294686271827467 0.6850711869585961 0.04260697387084057 0.8902140763804349 0.852464399793404 0.9341833643139572 0.7071682986604375 0.8519803619745427 0.06714051493076714 0.8338082287212052 0.9079599564892369 0.04193936867652351 0.010570595387162651 0.30988538698785706 0.9124473341048751 0.7391319675519716 0.3264821074579387 0.2213626494336623 0.8935134049863465 0.3671946405660045 0.10030915595696195 0.7764962366509573 0.6359809890854975 0.03326040730573109 0.09951800056549187 0.43394099751976056 0.6105226445114513 0.511991623980167 0.4489678844322793 0.9036311310315476 0.8996122233230825 0.7658056536053159 0.11886915403691718 0.9087701858518265 0.46203961207002076 0.25848196791082534 0.6919980124514185 0.5248716369985837 0.34655669189447336 0.0022891680471390785 0.39369446057609236 0.6756568639827438 0.32879941945393765 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_896629836997_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 2 "disclaimer" "The forces and stresses failed to converge to the requested tolerance" "prototype-label" { "source-value" "A_mC164_15_e20f" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 25.276818876747633 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.527681887674763e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" ] } "parameter-values" { "source-value" [ 0.5941682766233592 0.39290920895455456 85.74131213345233 0.49819204279618123 0.552376277711041 0.10799899713222913 0.860483710466218 0.4601840070162315 0.7535193475796759 0.8198051089986478 0.22850825069820546 0.8717561265214735 0.8533468771403332 0.7439571760236268 0.22992203027952282 0.7509197000358871 0.32483575251228647 0.7746028263738705 0.6325287902525054 0.39301912731719635 0.3177014184383365 0.20294686271827467 0.6850711869585961 0.04260697387084057 0.8902140763804349 0.852464399793404 0.9341833643139572 0.7071682986604375 0.8519803619745427 0.06714051493076714 0.8338082287212052 0.9079599564892369 0.04193936867652351 0.010570595387162651 0.30988538698785706 0.9124473341048751 0.7391319675519716 0.3264821074579387 0.2213626494336623 0.8935134049863465 0.3671946405660045 0.10030915595696195 0.7764962366509573 0.6359809890854975 0.03326040730573109 0.09951800056549187 0.43394099751976056 0.6105226445114513 0.511991623980167 0.4489678844322793 0.9036311310315476 0.8996122233230825 0.7658056536053159 0.11886915403691718 0.9087701858518265 0.46203961207002076 0.25848196791082534 0.6919980124514185 0.5248716369985837 0.34655669189447336 0.0022891680471390785 0.39369446057609236 0.6756568639827438 0.32879941945393765 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_896629836997_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -4.4996900471123285 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.209298253725732e-19 } "binding-potential-energy-per-formula" { "source-value" -4.4996900471123285 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.209298253725732e-19 } } { "property-id" "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" "instance-id" 3 "disclaimer" "The forces and stresses failed to converge to the requested tolerance" "prototype-label" { "source-value" "A_mC164_15_e20f" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 25.276818876747633 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.527681887674763e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" ] } "parameter-values" { "source-value" [ 0.5941682766233592 0.39290920895455456 85.74131213345233 0.49819204279618123 0.552376277711041 0.10799899713222913 0.860483710466218 0.4601840070162315 0.7535193475796759 0.8198051089986478 0.22850825069820546 0.8717561265214735 0.8533468771403332 0.7439571760236268 0.22992203027952282 0.7509197000358871 0.32483575251228647 0.7746028263738705 0.6325287902525054 0.39301912731719635 0.3177014184383365 0.20294686271827467 0.6850711869585961 0.04260697387084057 0.8902140763804349 0.852464399793404 0.9341833643139572 0.7071682986604375 0.8519803619745427 0.06714051493076714 0.8338082287212052 0.9079599564892369 0.04193936867652351 0.010570595387162651 0.30988538698785706 0.9124473341048751 0.7391319675519716 0.3264821074579387 0.2213626494336623 0.8935134049863465 0.3671946405660045 0.10030915595696195 0.7764962366509573 0.6359809890854975 0.03326040730573109 0.09951800056549187 0.43394099751976056 0.6105226445114513 0.511991623980167 0.4489678844322793 0.9036311310315476 0.8996122233230825 0.7658056536053159 0.11886915403691718 0.9087701858518265 0.46203961207002076 0.25848196791082534 0.6919980124514185 0.5248716369985837 0.34655669189447336 0.0022891680471390785 0.39369446057609236 0.6756568639827438 0.32879941945393765 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_896629836997_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 1.2250396107963533 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 2034.226131859803 } } ]