[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 1 "prototype-label" { "source-value" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 16.984718018470684 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.698471801847068e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.5358864817391074 0.5312041319674821 0.08784086271917055 0.5948115662474072 0.20490117969947563 0.924166919998082 0.04669373541933509 0.405585363345047 0.3219642440697985 0.3688670680667482 0.6572544995774869 0.04334402627725442 0.28982635751921804 0.7487693645187439 0.6335529695771137 0.5820744170832675 0.21044873167645384 0.5699854845591862 0.6614294339076177 0.16272698966734822 0.6544024399442988 0.7528944975855009 0.41883689040118316 0.0860726422709297 0.3378717670281254 0.8682721214854352 ] } "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_557254925396_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" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 16.984718018470684 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.698471801847068e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.5358864817391074 0.5312041319674821 0.08784086271917055 0.5948115662474072 0.20490117969947563 0.924166919998082 0.04669373541933509 0.405585363345047 0.3219642440697985 0.3688670680667482 0.6572544995774869 0.04334402627725442 0.28982635751921804 0.7487693645187439 0.6335529695771137 0.5820744170832675 0.21044873167645384 0.5699854845591862 0.6614294339076177 0.16272698966734822 0.6544024399442988 0.7528944975855009 0.41883689040118316 0.0860726422709297 0.3378717670281254 0.8682721214854352 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_557254925396_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -6.828737511342978 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.094084368039303e-18 } "binding-potential-energy-per-formula" { "source-value" -6.828737511342978 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.094084368039303e-18 } } { "property-id" "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" "instance-id" 3 "prototype-label" { "source-value" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 16.984718018470684 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.698471801847068e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.5358864817391074 0.5312041319674821 0.08784086271917055 0.5948115662474072 0.20490117969947563 0.924166919998082 0.04669373541933509 0.405585363345047 0.3219642440697985 0.3688670680667482 0.6572544995774869 0.04334402627725442 0.28982635751921804 0.7487693645187439 0.6335529695771137 0.5820744170832675 0.21044873167645384 0.5699854845591862 0.6614294339076177 0.16272698966734822 0.6544024399442988 0.7528944975855009 0.41883689040118316 0.0860726422709297 0.3378717670281254 0.8682721214854352 ] } "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_557254925396_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 1.0333588031832777 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 1715.932662500853 } } ]