[
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 1
"prototype-label" {
"source-value" "A2B_cF12_225_c_a"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 5.0336
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 5.0336e-10
}
"library-prototype-label" {
"source-value" "AB2_cF12_225_a_c"
}
"short-name" {
"source-value" [
"CaF2"
]
}
"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
}
"coordinates-file" {
"source-value" "instance-1.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_784057173480_002-and-SM_887826436433_000-1711748201-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c44"
]
}
"elastic-constants-values" {
"source-value" [
591.6501806319737
-4.153463263883781
-219.58543559840592
]
"source-unit" "GPa"
"source-expand-uncert-value" [
0.0006933259406444723
0.007301295325655363
0.0012817445438276513
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
591650180631.9738
-4153463263.883781
-219585435598.4059
]
}
"elasticity-matrix-raw" {
"source-value" [
[
591.6501806319737
-4.153463263883781
-4.153256989886724
-0.00033304841691367824
-4.091512026084638e-05
-9.745612740209766e-06
]
[
-4.153463263883781
591.6504665564653
-4.153424216432059
-8.586743777852708e-06
0.00018790745374957607
-2.431795695760382e-05
]
[
-4.153256989886724
-4.153424216432059
591.6499452391591
-0.00021086418389665865
0.0005578950818681392
2.8990403406460314e-05
]
[
-0.00033304841691367824
-8.586743777852708e-06
-0.00021086418389665865
-219.58543559840592
1.836822759032144e-05
-0.00011637474646670835
]
[
-4.091512026084638e-05
0.00018790745374957607
0.0005578950818681392
1.836822759032144e-05
-219.58542289646684
-1.0943197481430482e-05
]
[
-9.745612740209766e-06
-2.431795695760382e-05
2.8990403406460314e-05
-0.00011637474646670835
-1.0943197481430482e-05
-219.58540624360487
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
0.0006933259406444723
0.007301295325655363
0.005828635969856898
0.0004528009389120113
0.0034997294426444506
0.004438773618808961
]
[
0.007301295325655363
0.0005665412706970983
0.006562022065908524
0.0013438222883214712
0.001259886639580469
0.0024889908333674284
]
[
0.005828635969856898
0.006562022065908524
0.0008529687665167458
0.00019355000759822117
0.0007401925131624828
0.0029372080078735
]
[
0.0004528009389120113
0.0013438222883214712
0.00019355000759822117
0.0012817445438276513
0.00021205287651604934
0.00019385092323915057
]
[
0.0034997294426444506
0.001259886639580469
0.0007401925131624828
0.00021205287651604934
0.00022194091613803943
3.883901488922173e-05
]
[
0.004438773618808961
0.0024889908333674284
0.0029372080078735
0.00019385092323915057
3.883901488922173e-05
0.0010385926881721517
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
591650180631.9738
-4153463263.883781
-4153256989.886724
-333048.4169136782
-40915.12026084639
-9745.612740209766
]
[
-4153463263.883781
591650466556.4653
-4153424216.432059
-8586.743777852707
187907.4537495761
-24317.95695760382
]
[
-4153256989.886724
-4153424216.432059
591649945239.1592
-210864.1838966587
557895.0818681392
28990.40340646031
]
[
-333048.4169136782
-8586.743777852707
-210864.1838966587
-219585435598.4059
18368.22759032144
-116374.7464667083
]
[
-40915.12026084639
187907.4537495761
557895.0818681392
18368.22759032144
-219585422896.4668
-10943.19748143048
]
[
-9745.612740209766
-24317.95695760382
28990.40340646031
-116374.7464667083
-10943.19748143048
-219585406243.6049
]
]
}
"elasticity-matrix" {
"source-value" [
[
3.692790001744942
-0.025923878865551482
-0.025923878865551482
0.0
0.0
0.0
]
[
-0.025923878865551482
3.692790001744942
-0.025923878865551482
0.0
0.0
0.0
]
[
-0.025923878865551482
-0.025923878865551482
3.692790001744942
0.0
0.0
0.0
]
[
0.0
0.0
0.0
-1.370544500198501
0.0
0.0
]
[
0.0
0.0
0.0
0.0
-1.370544500198501
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-1.370544500198501
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
3692790001.744942
-25923878.86555148
-25923878.86555148
0.0
0.0
0.0
]
[
-25923878.86555148
3692790001.744942
-25923878.86555148
0.0
0.0
0.0
]
[
-25923878.86555148
-25923878.86555148
3692790001.744942
0.0
0.0
0.0
]
[
0.0
0.0
0.0
-1370544500.198501
0.0
0.0
]
[
0.0
0.0
0.0
0.0
-1370544500.198501
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-1370544500.198501
]
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 2
"prototype-label" {
"source-value" "A2B_cF12_225_c_a"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 5.0336
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 5.0336e-10
}
"library-prototype-label" {
"source-value" "AB2_cF12_225_a_c"
}
"short-name" {
"source-value" [
"CaF2"
]
}
"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
}
"coordinates-file" {
"source-value" "instance-2.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_784057173480_002-and-SM_887826436433_000-1711748201-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 194.4478114989734
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 194447811498.9734
}
}
]