[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB3C3_aP28_2_2i_6i_6i" } "stoichiometric-species" { "source-value" [ "B" "H" "O" ] } "a" { "source-value" 3.3543 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3543e-10 } "binding-potential-energy-per-atom" { "source-value" -33.35315226441769 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.343764122829421e-18 } "binding-potential-energy-per-formula" { "source-value" -233.4720658509238 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.740634885980594e-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" ] } "parameter-values" { "source-value" [ 0.85233879 1.0883344 73.9268 73.8871 84.6601 0.513525 0.8211109 0.68672806 0.75032318 0.061983778 0.93651839 0.014933775 0.37394226 0.8439725 0.59869704 0.42556495 0.83676699 0.28066629 0.57800275 0.68048695 0.1226167 0.49981108 0.67678633 0.72339662 0.50607656 0.45676214 0.20475895 0.39028356 0.80379375 0.85838489 0.51678956 0.65222059 0.32293693 0.43222049 0.99454272 0.15074318 0.83071955 0.49681372 0.94851933 0.30596207 0.13654585 0.49248473 0.33329658 0.65859606 0.14965762 0.1671074 0.67378896 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "AB3C3_aP28_2_2i_6i_6i" } "stoichiometric-species" { "source-value" [ "B" "H" "O" ] } "a" { "source-value" 3.3543 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3543e-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" ] } "parameter-values" { "source-value" [ 0.85233879 1.0883344 73.9268 73.8871 84.6601 0.513525 0.8211109 0.68672806 0.75032318 0.061983778 0.93651839 0.014933775 0.37394226 0.8439725 0.59869704 0.42556495 0.83676699 0.28066629 0.57800275 0.68048695 0.1226167 0.49981108 0.67678633 0.72339662 0.50607656 0.45676214 0.20475895 0.39028356 0.80379375 0.85838489 0.51678956 0.65222059 0.32293693 0.43222049 0.99454272 0.15074318 0.83071955 0.49681372 0.94851933 0.30596207 0.13654585 0.49248473 0.33329658 0.65859606 0.14965762 0.1671074 0.67378896 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 3 "prototype-label" { "source-value" "AB3C3_aP28_2_2i_6i_6i" } "stoichiometric-species" { "source-value" [ "B" "H" "O" ] } "a" { "source-value" 3.0037 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.0037e-10 } "binding-potential-energy-per-atom" { "source-value" -32.454230086424694 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.199740911892945e-18 } "binding-potential-energy-per-formula" { "source-value" -227.17961060497285 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.639818638325061e-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" ] } "parameter-values" { "source-value" [ 1.2507574 1.1662949 115.8624 90.2321 110.6854 0.88728096 0.82896022 0.58163381 0.55414033 0.53124796 0.76839954 0.66592548 0.26573617 0.063480612 0.65003596 0.14501478 0.87409699 0.1559243 0.67908106 0.52968535 0.24045889 0.54379275 0.50295425 0.5132998 0.081326865 0.98492861 0.7238745 0.33992816 0.93454435 0.44904956 0.83732711 0.71651092 0.29899475 0.8446288 0.38618002 0.046106211 0.55757915 0.71686539 0.17611064 0.94259842 0.99051274 0.35345811 0.15548503 0.80045832 0.062083442 0.34428866 0.90582716 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 4 "prototype-label" { "source-value" "AB3C3_aP28_2_2i_6i_6i" } "stoichiometric-species" { "source-value" [ "B" "H" "O" ] } "a" { "source-value" 3.0037 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.0037e-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" ] } "parameter-values" { "source-value" [ 1.2507574 1.1662949 115.8624 90.2321 110.6854 0.88728096 0.82896022 0.58163381 0.55414033 0.53124796 0.76839954 0.66592548 0.26573617 0.063480612 0.65003596 0.14501478 0.87409699 0.1559243 0.67908106 0.52968535 0.24045889 0.54379275 0.50295425 0.5132998 0.081326865 0.98492861 0.7238745 0.33992816 0.93454435 0.44904956 0.83732711 0.71651092 0.29899475 0.8446288 0.38618002 0.046106211 0.55757915 0.71686539 0.17611064 0.94259842 0.99051274 0.35345811 0.15548503 0.80045832 0.062083442 0.34428866 0.90582716 ] } } ]