[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 5.7883 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.7883e-10 } "binding-potential-energy-per-atom" { "source-value" -31.66696999183159 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.073607939049174e-18 } "binding-potential-energy-per-formula" { "source-value" -95.00090997549476 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.522082381714752e-17 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 1.240105 0.74717966 105.1255 73.14 91.1914 0.352268 0.86502822 0.53997423 0.48791824 0.67900054 0.98617301 0.258348 0.19545021 0.77416758 0.19188413 0.19135772 0.31621221 0.23685637 0.71742154 0.56630998 0.088762377 0.19477184 0.62687112 0.51864679 0.81585494 0.23997131 0.63652397 0.64697425 0.15228747 0.59540159 0.70519144 0.69879938 0.022290999 0.73094136 0.53666198 0.69853097 0.74317913 0.9346339 0.49941509 0.14816215 0.036531466 0.3738339 0.78080176 0.76689155 0.73829862 0.69064003 0.41145176 0.49788012 0.70914674 0.45650499 0.17424355 0.36993878 0.36200847 0.35417943 0.53190072 0.21721934 0.99961808 0.25107905 0.069539974 0.22751126 0.8000743 0.2160055 0.7178985 0.98723455 0.048570323 0.0041359683 0.54504068 0.23929722 0.33799737 0.545963 0.70789974 0.6128103 0.93831407 0.60852072 0.95441928 0.029840393 0.31042439 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 5.7883 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.7883e-10 } "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 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 1.240105 0.74717966 105.1255 73.14 91.1914 0.352268 0.86502822 0.53997423 0.48791824 0.67900054 0.98617301 0.258348 0.19545021 0.77416758 0.19188413 0.19135772 0.31621221 0.23685637 0.71742154 0.56630998 0.088762377 0.19477184 0.62687112 0.51864679 0.81585494 0.23997131 0.63652397 0.64697425 0.15228747 0.59540159 0.70519144 0.69879938 0.022290999 0.73094136 0.53666198 0.69853097 0.74317913 0.9346339 0.49941509 0.14816215 0.036531466 0.3738339 0.78080176 0.76689155 0.73829862 0.69064003 0.41145176 0.49788012 0.70914674 0.45650499 0.17424355 0.36993878 0.36200847 0.35417943 0.53190072 0.21721934 0.99961808 0.25107905 0.069539974 0.22751126 0.8000743 0.2160055 0.7178985 0.98723455 0.048570323 0.0041359683 0.54504068 0.23929722 0.33799737 0.545963 0.70789974 0.6128103 0.93831407 0.60852072 0.95441928 0.029840393 0.31042439 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 3 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.4382 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.438200000000001e-10 } "binding-potential-energy-per-atom" { "source-value" -31.66696999183159 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.073607939049174e-18 } "binding-potential-energy-per-formula" { "source-value" -95.00090997549476 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.522082381714752e-17 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 0.92314622 0.7847535 75.5027 74.4152 108.4609 0.41168789 0.089290067 0.005372604 0.94504437 0.31580653 0.37860862 0.77789472 0.28244695 0.067567735 0.01938424 0.22653724 0.18536803 0.55826654 0.070720336 0.78843295 0.12188987 0.25226608 0.72340054 0.93243253 0.97091044 0.31630618 0.15773709 0.48049644 0.053668849 0.52265814 0.48837976 0.61971573 0.061092607 0.58844325 0.87143406 0.62728965 0.13738691 0.98488978 0.79648637 0.16305301 0.30433714 0.047884023 0.36074882 0.91662893 0.40209466 0.90874687 0.73837995 0.57465758 0.29932116 0.78026533 0.59511256 0.070966429 0.52166466 0.88781975 0.36242555 0.70147061 0.86709411 0.059726307 0.013554153 0.72322467 0.41133477 0.39568651 0.80756515 0.013594531 0.63944487 0.78298232 0.65280839 0.64978822 0.28662928 0.30018444 0.93559616 0.37811579 0.18060536 0.58821393 0.53202261 0.33490998 0.12072245 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 4 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.4382 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.438200000000001e-10 } "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 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 0.92314622 0.7847535 75.5027 74.4152 108.4609 0.41168789 0.089290067 0.005372604 0.94504437 0.31580653 0.37860862 0.77789472 0.28244695 0.067567735 0.01938424 0.22653724 0.18536803 0.55826654 0.070720336 0.78843295 0.12188987 0.25226608 0.72340054 0.93243253 0.97091044 0.31630618 0.15773709 0.48049644 0.053668849 0.52265814 0.48837976 0.61971573 0.061092607 0.58844325 0.87143406 0.62728965 0.13738691 0.98488978 0.79648637 0.16305301 0.30433714 0.047884023 0.36074882 0.91662893 0.40209466 0.90874687 0.73837995 0.57465758 0.29932116 0.78026533 0.59511256 0.070966429 0.52166466 0.88781975 0.36242555 0.70147061 0.86709411 0.059726307 0.013554153 0.72322467 0.41133477 0.39568651 0.80756515 0.013594531 0.63944487 0.78298232 0.65280839 0.64978822 0.28662928 0.30018444 0.93559616 0.37811579 0.18060536 0.58821393 0.53202261 0.33490998 0.12072245 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 5 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.9171 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.9171e-10 } "binding-potential-energy-per-atom" { "source-value" -31.66696999183159 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.073607939049174e-18 } "binding-potential-energy-per-formula" { "source-value" -95.00090997549476 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.522082381714752e-17 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 0.46714664 1.1002299 79.2225 101.8257 84.7373 0.4450407 0.86421986 0.045418079 0.15312384 0.96403075 0.52763333 0.99715205 0.80296644 0.86350117 0.18664016 0.10483029 0.67901937 0.44744338 0.1731464 0.43722592 0.031368184 0.08472194 0.74020379 0.64306492 0.088382944 0.46727575 0.56149189 0.44675179 0.35948116 0.2827987 0.76065336 0.66825463 0.70642713 0.62349399 0.26479196 0.82484063 0.76315473 0.16709067 0.45043525 0.47741464 0.83126618 0.5543952 0.33615967 0.5583216 0.36620923 0.17077366 0.90216677 0.54586358 0.64697471 0.96172467 0.0014669927 0.16236759 0.56616949 0.043319137 0.61511688 0.65879814 0.3341048 0.5445778 0.22983741 0.25472928 0.71216496 0.88986406 0.24239011 0.44105469 0.50005664 0.4765901 0.00520467 0.74028877 0.95382243 0.30374745 0.9027887 0.23506827 0.15072367 0.062840684 0.20703655 0.019688827 0.32335357 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 6 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.9171 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.9171e-10 } "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 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 0.46714664 1.1002299 79.2225 101.8257 84.7373 0.4450407 0.86421986 0.045418079 0.15312384 0.96403075 0.52763333 0.99715205 0.80296644 0.86350117 0.18664016 0.10483029 0.67901937 0.44744338 0.1731464 0.43722592 0.031368184 0.08472194 0.74020379 0.64306492 0.088382944 0.46727575 0.56149189 0.44675179 0.35948116 0.2827987 0.76065336 0.66825463 0.70642713 0.62349399 0.26479196 0.82484063 0.76315473 0.16709067 0.45043525 0.47741464 0.83126618 0.5543952 0.33615967 0.5583216 0.36620923 0.17077366 0.90216677 0.54586358 0.64697471 0.96172467 0.0014669927 0.16236759 0.56616949 0.043319137 0.61511688 0.65879814 0.3341048 0.5445778 0.22983741 0.25472928 0.71216496 0.88986406 0.24239011 0.44105469 0.50005664 0.4765901 0.00520467 0.74028877 0.95382243 0.30374745 0.9027887 0.23506827 0.15072367 0.062840684 0.20703655 0.019688827 0.32335357 ] } } ]