[ { "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" "A19B34_mP106_4_19a_34a" } "stoichiometric-species" { "source-value" [ "C" "H" ] } "a" { "source-value" 10.377660254929495 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.03776602549295e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "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" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" "x39" "y39" "z39" "x40" "y40" "z40" "x41" "y41" "z41" "x42" "y42" "z42" "x43" "y43" "z43" "x44" "y44" "z44" "x45" "y45" "z45" "x46" "y46" "z46" "x47" "y47" "z47" "x48" "y48" "z48" "x49" "y49" "z49" "x50" "y50" "z50" "x51" "y51" "z51" "x52" "y52" "z52" "x53" "y53" "z53" ] } "parameter-values" { "source-value" [ 0.6898248865386373 0.9969547501651155 75.90250666160242 0.7545852976754823 0.8685641379894953 0.6427523876097658 0.2156954123602146 0.6702294772329811 0.23735297929414134 0.31734475348512836 0.9982396074591546 0.6096118270351734 0.20346358578943313 0.9318052633436027 0.8548023781023466 0.2021511796461315 0.7155838354727642 0.8400503050860522 0.09020166185539868 0.984071974092553 0.978118463166747 0.319321975656887 0.3426948232660285 0.025296459686401596 0.1270539904517769 0.26555398613848147 0.3187671756386352 0.7865272380318302 0.07706582428721553 0.6282609385787925 0.8170308506051709 0.5235238822747297 0.2731103021094783 0.26787993569310764 0.28910306551898524 0.49337828347240564 0.8400235066438206 0.7383898654970262 0.25749665219146345 0.14028763656547727 0.32350768966402765 0.6124075998819964 0.35907833106186393 0.646204447242668 0.13783900214830092 0.39935099393993556 0.4397812051985528 0.11575455303091253 0.38681214331067126 0.344555970756236 0.25175813413799664 0.4196625957000337 0.13154036971909688 0.23343262086966665 0.42984523277193687 0.04493588544822802 0.3702099769866076 0.2981907380947151 0.07878572630883962 0.47909104601700747 0.9910505392110329 0.9458940412402475 0.9657361531301594 0.8541116842280125 0.6166176317243011 0.7030280164784763 0.9262541121815506 0.7695759905884385 0.1750130652103341 0.9016193321972299 0.4577605505871123 0.30270427719970794 0.3458540041463436 0.8500210184451014 0.5974102542512973 0.40203305778235765 0.06498844978789897 0.6380590803874597 0.7007974470867806 0.47634728738096355 0.12725522970297742 0.08653772155869088 0.1345977366599853 0.000403124575888425 0.10148587562199274 0.9145049047114244 0.06969910050079053 0.11839588756321295 0.47374950068529675 0.625790848494554 0.20487999125759782 0.6433929615580785 0.9332574011638963 0.9653681808601129 0.7724733798992003 0.6024017829769215 0.8981543563469463 0.8249219893301349 0.7695548893881448 0.6552443302584532 0.8986255469429509 0.07689911302922892 0.33865651285001386 0.1916295267825383 0.014809325531195183 0.7886792836617604 0.8592472835158977 0.9385285931811196 0.887609575556704 0.16468524843698762 0.18779242684784836 0.5467005889009446 0.3946024486014248 0.6408663982543124 0.36238300264595513 0.7166161083007103 0.04245260334109435 0.4337680833523214 0.7232469623148545 0.17642380315162587 0.8622272338037771 0.1131984917933333 0.806851631301948 0.1164005603226943 0.6004817150123123 0.44201286890342906 0.8106110581028223 0.31900474695781056 0.7487991729371197 0.7170740300283112 0.14933384296517227 0.579616770683927 0.49503146000374754 0.934800579759544 0.9386992777879719 0.4874289753522336 0.609286865789695 0.8425891036707431 0.7125241139252847 0.16230163211136084 0.23635039352307485 0.5376267290221857 0.9092580696869415 0.7036538841477884 0.050413703972407964 0.26646275347458914 0.5886212849840431 0.6471579463221024 0.8620573987684161 0.4825495862600748 0.21572663352651467 0.004729054012659439 0.4510341009827261 0.5156160838070367 0.10382926464422515 0.40163230312044385 0.34565103772608086 0.056937630855650845 0.19319550106319805 0.7570711181672047 0.8065680436496498 0.22717742646936268 ] } "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_741381705082_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" "A19B34_mP106_4_19a_34a" } "stoichiometric-species" { "source-value" [ "C" "H" ] } "a" { "source-value" 10.377660254929495 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.03776602549295e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "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" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" "x39" "y39" "z39" "x40" "y40" "z40" "x41" "y41" "z41" "x42" "y42" "z42" "x43" "y43" "z43" "x44" "y44" "z44" "x45" "y45" "z45" "x46" "y46" "z46" "x47" "y47" "z47" "x48" "y48" "z48" "x49" "y49" "z49" "x50" "y50" "z50" "x51" "y51" "z51" "x52" "y52" "z52" "x53" "y53" "z53" ] } "parameter-values" { "source-value" [ 0.6898248865386373 0.9969547501651155 75.90250666160242 0.7545852976754823 0.8685641379894953 0.6427523876097658 0.2156954123602146 0.6702294772329811 0.23735297929414134 0.31734475348512836 0.9982396074591546 0.6096118270351734 0.20346358578943313 0.9318052633436027 0.8548023781023466 0.2021511796461315 0.7155838354727642 0.8400503050860522 0.09020166185539868 0.984071974092553 0.978118463166747 0.319321975656887 0.3426948232660285 0.025296459686401596 0.1270539904517769 0.26555398613848147 0.3187671756386352 0.7865272380318302 0.07706582428721553 0.6282609385787925 0.8170308506051709 0.5235238822747297 0.2731103021094783 0.26787993569310764 0.28910306551898524 0.49337828347240564 0.8400235066438206 0.7383898654970262 0.25749665219146345 0.14028763656547727 0.32350768966402765 0.6124075998819964 0.35907833106186393 0.646204447242668 0.13783900214830092 0.39935099393993556 0.4397812051985528 0.11575455303091253 0.38681214331067126 0.344555970756236 0.25175813413799664 0.4196625957000337 0.13154036971909688 0.23343262086966665 0.42984523277193687 0.04493588544822802 0.3702099769866076 0.2981907380947151 0.07878572630883962 0.47909104601700747 0.9910505392110329 0.9458940412402475 0.9657361531301594 0.8541116842280125 0.6166176317243011 0.7030280164784763 0.9262541121815506 0.7695759905884385 0.1750130652103341 0.9016193321972299 0.4577605505871123 0.30270427719970794 0.3458540041463436 0.8500210184451014 0.5974102542512973 0.40203305778235765 0.06498844978789897 0.6380590803874597 0.7007974470867806 0.47634728738096355 0.12725522970297742 0.08653772155869088 0.1345977366599853 0.000403124575888425 0.10148587562199274 0.9145049047114244 0.06969910050079053 0.11839588756321295 0.47374950068529675 0.625790848494554 0.20487999125759782 0.6433929615580785 0.9332574011638963 0.9653681808601129 0.7724733798992003 0.6024017829769215 0.8981543563469463 0.8249219893301349 0.7695548893881448 0.6552443302584532 0.8986255469429509 0.07689911302922892 0.33865651285001386 0.1916295267825383 0.014809325531195183 0.7886792836617604 0.8592472835158977 0.9385285931811196 0.887609575556704 0.16468524843698762 0.18779242684784836 0.5467005889009446 0.3946024486014248 0.6408663982543124 0.36238300264595513 0.7166161083007103 0.04245260334109435 0.4337680833523214 0.7232469623148545 0.17642380315162587 0.8622272338037771 0.1131984917933333 0.806851631301948 0.1164005603226943 0.6004817150123123 0.44201286890342906 0.8106110581028223 0.31900474695781056 0.7487991729371197 0.7170740300283112 0.14933384296517227 0.579616770683927 0.49503146000374754 0.934800579759544 0.9386992777879719 0.4874289753522336 0.609286865789695 0.8425891036707431 0.7125241139252847 0.16230163211136084 0.23635039352307485 0.5376267290221857 0.9092580696869415 0.7036538841477884 0.050413703972407964 0.26646275347458914 0.5886212849840431 0.6471579463221024 0.8620573987684161 0.4825495862600748 0.21572663352651467 0.004729054012659439 0.4510341009827261 0.5156160838070367 0.10382926464422515 0.40163230312044385 0.34565103772608086 0.056937630855650845 0.19319550106319805 0.7570711181672047 0.8065680436496498 0.22717742646936268 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_741381705082_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -4.688073106136932 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.511121189136394e-19 } "binding-potential-energy-per-formula" { "source-value" -248.4678746252574 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.980894230242289e-17 } } { "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" "A19B34_mP106_4_19a_34a" } "stoichiometric-species" { "source-value" [ "C" "H" ] } "a" { "source-value" 10.377660254929495 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.03776602549295e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "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" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" "x39" "y39" "z39" "x40" "y40" "z40" "x41" "y41" "z41" "x42" "y42" "z42" "x43" "y43" "z43" "x44" "y44" "z44" "x45" "y45" "z45" "x46" "y46" "z46" "x47" "y47" "z47" "x48" "y48" "z48" "x49" "y49" "z49" "x50" "y50" "z50" "x51" "y51" "z51" "x52" "y52" "z52" "x53" "y53" "z53" ] } "parameter-values" { "source-value" [ 0.6898248865386373 0.9969547501651155 75.90250666160242 0.7545852976754823 0.8685641379894953 0.6427523876097658 0.2156954123602146 0.6702294772329811 0.23735297929414134 0.31734475348512836 0.9982396074591546 0.6096118270351734 0.20346358578943313 0.9318052633436027 0.8548023781023466 0.2021511796461315 0.7155838354727642 0.8400503050860522 0.09020166185539868 0.984071974092553 0.978118463166747 0.319321975656887 0.3426948232660285 0.025296459686401596 0.1270539904517769 0.26555398613848147 0.3187671756386352 0.7865272380318302 0.07706582428721553 0.6282609385787925 0.8170308506051709 0.5235238822747297 0.2731103021094783 0.26787993569310764 0.28910306551898524 0.49337828347240564 0.8400235066438206 0.7383898654970262 0.25749665219146345 0.14028763656547727 0.32350768966402765 0.6124075998819964 0.35907833106186393 0.646204447242668 0.13783900214830092 0.39935099393993556 0.4397812051985528 0.11575455303091253 0.38681214331067126 0.344555970756236 0.25175813413799664 0.4196625957000337 0.13154036971909688 0.23343262086966665 0.42984523277193687 0.04493588544822802 0.3702099769866076 0.2981907380947151 0.07878572630883962 0.47909104601700747 0.9910505392110329 0.9458940412402475 0.9657361531301594 0.8541116842280125 0.6166176317243011 0.7030280164784763 0.9262541121815506 0.7695759905884385 0.1750130652103341 0.9016193321972299 0.4577605505871123 0.30270427719970794 0.3458540041463436 0.8500210184451014 0.5974102542512973 0.40203305778235765 0.06498844978789897 0.6380590803874597 0.7007974470867806 0.47634728738096355 0.12725522970297742 0.08653772155869088 0.1345977366599853 0.000403124575888425 0.10148587562199274 0.9145049047114244 0.06969910050079053 0.11839588756321295 0.47374950068529675 0.625790848494554 0.20487999125759782 0.6433929615580785 0.9332574011638963 0.9653681808601129 0.7724733798992003 0.6024017829769215 0.8981543563469463 0.8249219893301349 0.7695548893881448 0.6552443302584532 0.8986255469429509 0.07689911302922892 0.33865651285001386 0.1916295267825383 0.014809325531195183 0.7886792836617604 0.8592472835158977 0.9385285931811196 0.887609575556704 0.16468524843698762 0.18779242684784836 0.5467005889009446 0.3946024486014248 0.6408663982543124 0.36238300264595513 0.7166161083007103 0.04245260334109435 0.4337680833523214 0.7232469623148545 0.17642380315162587 0.8622272338037771 0.1131984917933333 0.806851631301948 0.1164005603226943 0.6004817150123123 0.44201286890342906 0.8106110581028223 0.31900474695781056 0.7487991729371197 0.7170740300283112 0.14933384296517227 0.579616770683927 0.49503146000374754 0.934800579759544 0.9386992777879719 0.4874289753522336 0.609286865789695 0.8425891036707431 0.7125241139252847 0.16230163211136084 0.23635039352307485 0.5376267290221857 0.9092580696869415 0.7036538841477884 0.050413703972407964 0.26646275347458914 0.5886212849840431 0.6471579463221024 0.8620573987684161 0.4825495862600748 0.21572663352651467 0.004729054012659439 0.4510341009827261 0.5156160838070367 0.10382926464422515 0.40163230312044385 0.34565103772608086 0.056937630855650845 0.19319550106319805 0.7570711181672047 0.8065680436496498 0.22717742646936268 ] } "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_741381705082_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 0.7041999926473388 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 1169.351598490339 } } ]