[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_mP84_10_i4m3n10o_7o" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 15.16501954281174 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.516501954281174e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "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" ] } "parameter-values" { "source-value" [ 0.5611995703966681 0.8081906805731385 106.06464827371893 0.2317698885162911 0.10267663731808852 0.31975844919865715 0.8847916972350642 0.9895864501137499 0.7806234474143805 0.34805934513341574 0.6009720550749029 0.6000930533059847 0.0718058114814848 0.758972330602214 0.7458426044131383 0.7833204950601527 0.580610619001503 0.36814066710911253 0.32863064455710633 0.760171889876541 0.6466477437190297 0.3856388868222498 0.29013066380660035 0.4665482357009405 0.6865663660575736 0.7885360889550279 0.7471170285686133 0.09994738882811793 0.7807190534919988 0.8546542034250622 0.49420846195064727 0.7719740926918714 0.3411427052041365 0.9919539729768028 0.7520918046141207 0.649520393271795 0.8213202442157863 0.7185189708842254 0.9299845717423989 0.8506904841698546 0.7167515913210534 0.7299746773245599 0.8242005743331973 0.8008112156333991 0.5168437125545013 0.8303667743342884 0.28912262406885025 0.3132810494079221 0.22423487214827031 0.3184931658413721 0.20214247761179616 0.6023838360223448 0.8181507038463427 0.6366197773014033 0.9163725533202418 0.3150726175460765 0.26270351486790466 0.09860304313798007 0.18440968121249757 0.9830518683621718 0.8914321766614721 0.8174314615926579 0.6438435499449748 0.5904602033450681 0.31520199881630373 0.39779589974018426 0.7765802599654301 0.817386556529188 0.38211675642778187 ] } "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_006305591556_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 "prototype-label" { "source-value" "A2B_mP84_10_i4m3n10o_7o" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 15.16501954281174 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.516501954281174e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "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" ] } "parameter-values" { "source-value" [ 0.5611995703966681 0.8081906805731385 106.06464827371893 0.2317698885162911 0.10267663731808852 0.31975844919865715 0.8847916972350642 0.9895864501137499 0.7806234474143805 0.34805934513341574 0.6009720550749029 0.6000930533059847 0.0718058114814848 0.758972330602214 0.7458426044131383 0.7833204950601527 0.580610619001503 0.36814066710911253 0.32863064455710633 0.760171889876541 0.6466477437190297 0.3856388868222498 0.29013066380660035 0.4665482357009405 0.6865663660575736 0.7885360889550279 0.7471170285686133 0.09994738882811793 0.7807190534919988 0.8546542034250622 0.49420846195064727 0.7719740926918714 0.3411427052041365 0.9919539729768028 0.7520918046141207 0.649520393271795 0.8213202442157863 0.7185189708842254 0.9299845717423989 0.8506904841698546 0.7167515913210534 0.7299746773245599 0.8242005743331973 0.8008112156333991 0.5168437125545013 0.8303667743342884 0.28912262406885025 0.3132810494079221 0.22423487214827031 0.3184931658413721 0.20214247761179616 0.6023838360223448 0.8181507038463427 0.6366197773014033 0.9163725533202418 0.3150726175460765 0.26270351486790466 0.09860304313798007 0.18440968121249757 0.9830518683621718 0.8914321766614721 0.8174314615926579 0.6438435499449748 0.5904602033450681 0.31520199881630373 0.39779589974018426 0.7765802599654301 0.817386556529188 0.38211675642778187 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_006305591556_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -7.623245198216652 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.221378533183542e-18 } "binding-potential-energy-per-formula" { "source-value" -22.869735594649956 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.664135599550626e-18 } } { "property-id" "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" "instance-id" 3 "prototype-label" { "source-value" "A2B_mP84_10_i4m3n10o_7o" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 15.16501954281174 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.516501954281174e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "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" ] } "parameter-values" { "source-value" [ 0.5611995703966681 0.8081906805731385 106.06464827371893 0.2317698885162911 0.10267663731808852 0.31975844919865715 0.8847916972350642 0.9895864501137499 0.7806234474143805 0.34805934513341574 0.6009720550749029 0.6000930533059847 0.0718058114814848 0.758972330602214 0.7458426044131383 0.7833204950601527 0.580610619001503 0.36814066710911253 0.32863064455710633 0.760171889876541 0.6466477437190297 0.3856388868222498 0.29013066380660035 0.4665482357009405 0.6865663660575736 0.7885360889550279 0.7471170285686133 0.09994738882811793 0.7807190534919988 0.8546542034250622 0.49420846195064727 0.7719740926918714 0.3411427052041365 0.9919539729768028 0.7520918046141207 0.649520393271795 0.8213202442157863 0.7185189708842254 0.9299845717423989 0.8506904841698546 0.7167515913210534 0.7299746773245599 0.8242005743331973 0.8008112156333991 0.5168437125545013 0.8303667743342884 0.28912262406885025 0.3132810494079221 0.22423487214827031 0.3184931658413721 0.20214247761179616 0.6023838360223448 0.8181507038463427 0.6366197773014033 0.9163725533202418 0.3150726175460765 0.26270351486790466 0.09860304313798007 0.18440968121249757 0.9830518683621718 0.8914321766614721 0.8174314615926579 0.6438435499449748 0.5904602033450681 0.31520199881630373 0.39779589974018426 0.7765802599654301 0.817386556529188 0.38211675642778187 ] } "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_006305591556_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 1.1067479451984021 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 1837.798199881222 } } ]